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137973-76-3

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Basic Information
CAS No.: 137973-76-3
Name: N-[4-[(7-Chloro-2,3,4,5-tetrahydro-5-oxo-1H-1-benzazepin-1-yl)carbonyl]-3-methylphenyl]-2-methylbenzamide
Article Data: 16
Molecular Structure:
Molecular Structure of 137973-76-3 (N-[4-[(7-Chloro-2,3,4,5-tetrahydro-5-oxo-1H-1-benzazepin-1-yl)carbonyl]-3-methylphenyl]-2-methylbenzamide)
Formula: C26H23ClN2O3
Molecular Weight: 446.933
Synonyms: N-[4-[(7-Chloro-2,3,4,5-tetrahydro-5-oxo-1H-1-benzazepin-1-yl)carbonyl]-3-methylphenyl]-2-methylbenzamide
EINECS: 1312995-182-4
Density: 1.307 g/cm3
Boiling Point: 593.224 °C at 760 mmHg
Flash Point: 312.571 °C
PSA: 66.48000
LogP: 5.97040
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Specification

The systematic name of N-[4-[(7-Chloro-2,3,4,5-tetrahydro-5-oxo-1H-1-benzazepin-1-yl)carbonyl]-3-methylphenyl]-2-methylbenzamide is N-{4-[(7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl]-3-methylphenyl}-2-methylbenzamide. With the CAS registry number 137973-76-3, it is also named as 7-Chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine. In addition, its molecular formula is C26H23ClN2O3 and molecular weight is 446.93.

The other characteristics of N-[4-[(7-Chloro-2,3,4,5-tetrahydro-5-oxo-1H-1-benzazepin-1-yl)carbonyl]-3-methylphenyl]-2-methylbenzamide can be summarized as: (1)ACD/LogP: 5.08; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.08; (4)ACD/LogD (pH 7.4): 5.08; (5)ACD/BCF (pH 5.5): 4267.46; (6)ACD/BCF (pH 7.4): 4267.45; (7)ACD/KOC (pH 5.5): 13806.04; (8)ACD/KOC (pH 7.4): 13806.01; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 57.69 Å2; (13)Index of Refraction: 1.655; (14)Molar Refractivity: 125.5 cm3; (15)Molar Volume: 341.9 cm3; (16)Polarizability: 49.75×10-24cm3; (17)Surface Tension: 57.6 dyne/cm; (18)Density: 1.307 g/cm3; (19)Flash Point: 312.6 °C; (20)Enthalpy of Vaporization: 88.45 kJ/mol; (21)Boiling Point: 593.2 °C at 760 mmHg; (22)Vapour Pressure: 4.82E-14 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(c1ccccc1C)Nc2ccc(c(c2)C)C(=O)N4c3ccc(Cl)cc3C(=O)CCC4
(2)InChI: InChI=1/C26H23ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15H,5,8,13H2,1-2H3,(H,28,31)
(3)InChIKey: VENGMROMZOKURN-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C26H23ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15H,5,8,13H2,1-2H3,(H,28,31)
(5)Std. InChIKey: VENGMROMZOKURN-UHFFFAOYSA-N