methyl 4-{4-oxo-7-phenyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}benzoate

• ChemBase编号: 653077
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccccc1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc2c([nH]1)CC(CNC2=O)c1ccccc1
• InChI: InChI=1S/C21H19N3O3/c1-27-21(26)15-9-7-14(8-10-15)19-23-17-11-16(13-5-3-2-4-6-13)12-22-20(25)18(17)24-19/h2-10,16H,11-12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: OALHUVXCAHFKJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-oxo-7-phenyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}benzoate
• IUPAC传统名: methyl 4-{4-oxo-7-phenyl-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}benzoate
• 别名: methyl 4-(4-oxo-7-phenyl-1,4,5,6,7,8-hexahydroimidazo[4,5-c]azepin-2-yl)benzoate

理论计算性质

JChem

• Acid pKa: 9.301364
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.086695
• LogD (pH = 7.4): 3.0857213
• Log P: 3.0905173
• 摩尔折射率: 112.2515 cm^3
• 极化性: 38.979477 Å^3
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.75
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 4