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

• ChemBase编号: 621611
• 分子式: C19H25N3O4S
• 平均质量: 391.4845
• 单一同位素质量: 391.1565773
• SMILES: c12c([nH]c(n1)CS(=O)(=O)CC(C)C)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)CS(=O)(=O)CC(C)C
• InChI: InChI=1S/C19H25N3O4S/c1-12(2)10-27(24,25)11-17-21-15-8-13(9-20-19(23)18(15)22-17)14-6-4-5-7-16(14)26-3/h4-7,12-13H,8-11H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: QADNWWFGVDHRCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.34666
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2771255
• LogD (pH = 7.4): 1.2404956
• Log P: 1.281081
• 摩尔折射率: 103.4146 cm^3
• 极化性: 40.234783 Å^3
• 极化表面积: 101.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.42
• 极化表面积: 101.15 Å^2
• 可自由旋转的化学键: 6