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| CAS No.: | 849217-68-1 |
|---|---|
| Name: | Cabozantinib |
| Article Data: | 44 |
| Molecular Structure: | |
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| Formula: | C28H24FN3O5 |
| Molecular Weight: | 501.514 |
| Synonyms: | N-(4-{[6,7-bis(methyloxy)quinolin-4-yl]oxy}phenyl)-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide; 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide; cyclopropane-1,1-dicarboxylic acid [4-(6,7-dimethoxy-quinoline-4-yloxy)-phenyl]-amide (4-fluoro-phenyl)-amide; [14C]-Cabozantinib; UNII-1C39JW444G; Cometriq; XL 184; Cabozantinib; 查看更多英文别名 收起 |
| EINECS: | 692-846-8 |
| Density: | 1.397 g/cm3 |
| Boiling Point: | 758.075 °C at 760 mmHg |
| Flash Point: | 412.269 °C |
| PSA: | 98.78000 |
| LogP: | 5.68680 |
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Specification
The 1,1-Cyclopropanedicarboxamide,N-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-N'-(4-fluorophenyl)- with CAS registry number of 849217-68-1 is also known as N'-[4-[(6,7-Dimethoxy-4-quinolinyl)oxy]phenyl]-N-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide. The systematic name is N1-[4-[(6,7-Dimethoxy-4-quinolyl)oxy]phenyl]-N1'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide. In addition, the formula is C28H24FN3O5 and the molecular weight is 501.51.
Physical properties about 1,1-Cyclopropanedicarboxamide,N-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-N'-(4-fluorophenyl)- are: (1)ACD/LogP: 3.08; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.272; (4)ACD/LogD (pH 7.4): 3.048; (5)ACD/BCF (pH 5.5): 20.136; (6)ACD/BCF (pH 7.4): 120.049; (7)ACD/KOC (pH 5.5): 176.364; (8)ACD/KOC (pH 7.4): 1051.485; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 98.78Å2; (13)Index of Refraction: 1.688; (14)Molar Refractivity: 136.975 cm3; (15)Molar Volume: 358.992 cm3; (16)Polarizability: 54.301×10-24cm3; (17)Surface Tension: 67.47 dyne/cm; (18)Density: 1.397 g/cm3; (19)Flash Point: 412.269 °C; (20)Enthalpy of Vaporization: 110.435 kJ/mol; (21)Boiling Point: 758.075 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. SMILES: COc1cc2c(ccnc2cc1OC)Oc3ccc(cc3)NC(=O)C4(CC4)C(=O)Nc5ccc(cc5)F
2. InChI: InChI=1/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)
3. InChIKey: ONIQOQHATWINJY-UHFFFAOYAM
4. Std. InChI: InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)
5. Std. InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
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