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

• ChemBase编号: 615279
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12nc([nH]c1CC(c1cc(OC)ccc1)CNC2=O)c1ccc(cc1)CO
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1ccc(cc1)CO
• InChI: InChI=1S/C21H21N3O3/c1-27-17-4-2-3-15(9-17)16-10-18-19(21(26)22-11-16)24-20(23-18)14-7-5-13(12-25)6-8-14/h2-9,16,25H,10-12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: BQJUITPXIYPHIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.425721
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.157544
• LogD (pH = 7.4): 2.158391
• Log P: 2.1620193
• 摩尔折射率: 113.5053 cm^3
• 极化性: 39.52914 Å^3
• 极化表面积: 87.24 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.82
• 极化表面积: 87.24 Å^2