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137976-61-5

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Basic Information
CAS No.: 137976-61-5
Name: 2-Methyl-N-[4-[(2,3,4,5-tetrahydro-5-oxo-1H-1-benzazepin-1-yl)carbonyl]phenyl]benzamide
Article Data: 4
Molecular Structure:
Molecular Structure of 137976-61-5 (2-Methyl-N-[4-[(2,3,4,5-tetrahydro-5-oxo-1H-1-benzazepin-1-yl)carbonyl]phenyl]benzamide)
Formula: C25H22N2O3
Molecular Weight: 398.4538
Synonyms: 1-[4-[(2-Methylbenzoyl)amino]benzoyl]-5-oxo-2, 3, 4, 5-tetrahydro-1H-1-benzazepine;
Density: 1.27 g/cm3
Boiling Point: 553.103 °C at 760 mmHg
Flash Point: 288.307 °C
PSA: 66.48000
LogP: 5.00860
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Specification

The 2-Methyl-N-[4-[(2, 3, 4, 5-tetrahydro-5-oxo-1H-1-benzazepin-1-yl)carbonyl]phenyl]benzamide, with the CAS registry number 137976-61-5, is also known as 1-[4-[(2-Methylbenzoyl)amino]benzoyl]-5-oxo-2, 3, 4, 5-tetrahydro-1H-1-benzazepine. This chemical's molecular formula is C25H22N2O3 and molecular weight is 398.4538. What's more, its systematic name is 2-Methyl-N-{4-[(5-oxo-2, 3, 4, 5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl]phenyl}benzamide.

Physical properties about 2-Methyl-N-[4-[(2, 3, 4, 5-tetrahydro-5-oxo-1H-1-benzazepin-1-yl)carbonyl]phenyl]benzamide are: (1)ACD/LogP: 3.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 435; (6)ACD/BCF (pH 7.4): 435; (7)ACD/KOC (pH 5.5): 2692; (8)ACD/KOC (pH 7.4): 2692; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 66.48 Å2; (13)Index of Refraction: 1.66; (14)Molar Refractivity: 115.782 cm3; (15)Molar Volume: 313.721 cm3; (16)Polarizability: 45.899×10-24 cm3; (17)Surface Tension: 58.334 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 288.307 °C; (20)Enthalpy of Vaporization: 83.384 kJ/mol; (21)Boiling Point: 553.103 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ccccc1C)Nc2ccc(cc2)C(=O)N4c3ccccc3C(=O)CCC4
(2) InChI: InChI=1/C25H22N2O3/c1-17-7-2-3-8-20(17)24(29)26-19-14-12-18(13-15-19)25(30)27-16-6-11-23(28)21-9-4-5-10-22(21)27/h2-5,7-10,12-15H,6,11,16H2,1H3,(H,26,29)
(3) InChIKey: VQGMMQBJIJUSEG-UHFFFAOYAZ