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

• ChemBase编号: 548150
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c12c([nH]c(n1)Cc1ccc(cc1)O)CC(CNC2=O)(C)C
• Canonical SMILES: Oc1ccc(cc1)Cc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C16H19N3O2/c1-16(2)8-12-14(15(21)17-9-16)19-13(18-12)7-10-3-5-11(20)6-4-10/h3-6,20H,7-9H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: FUUJMNILUFVKIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454921
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9541523
• LogD (pH = 7.4): 1.956725
• Log P: 1.9603062
• 摩尔折射率: 80.5712 cm^3
• 极化性: 30.425953 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.98
• LOG S: -2.39
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2