2-(2H-1,3-benzodioxol-5-yl)-7-(2-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 604672
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19N3O4/c1-26-16-5-3-2-4-14(16)13-8-15-19(21(25)22-10-13)24-20(23-15)12-6-7-17-18(9-12)28-11-27-17/h2-7,9,13H,8,10-11H2,1H3,(H,22,25)(H,23,24)
• InChIKey: CGHIBYVSRSUFPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-7-(2-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-7-(2-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(1,3-benzodioxol-5-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.429111
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5481305
• LogD (pH = 7.4): 2.549002
• Log P: 2.5526025
• 摩尔折射率: 112.4563 cm^3
• 极化性: 39.548817 Å^3
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -5.69
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 3