2-(1H-indol-4-yl)-7-(2-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 592443
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)c1c2c([nH]cc2)ccc1
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C22H20N4O2/c1-28-19-8-3-2-5-14(19)13-11-18-20(22(27)24-12-13)26-21(25-18)16-6-4-7-17-15(16)9-10-23-17/h2-10,13,23H,11-12H2,1H3,(H,24,27)(H,25,26)
• InChIKey: BZANAPQOXPQJNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-4-yl)-7-(2-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(1H-indol-4-yl)-7-(2-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(1H-indol-4-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 82.8 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 3
• Log P: 2.94
• LOG S: -5.66

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.269269
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0246499
• LogD (pH = 7.4): 3.0229778
• Log P: 3.028131
• 摩尔折射率: 117.7759 cm^3
• 极化性: 42.299168 Å^3
• 极化表面积: 82.8 Å^2