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

• ChemBase编号: 774370
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C16H19N3O3/c1-16(2)7-10-13(15(21)17-8-16)19-14(18-10)9-4-5-11(20)12(6-9)22-3/h4-6,20H,7-8H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: YWYNXCYGPQYSGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.82259
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8686967
• LogD (pH = 7.4): 1.8555164
• Log P: 1.8700006
• 摩尔折射率: 92.9734 cm^3
• 极化性: 31.85779 Å^3
• 极化表面积: 87.24 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: 4
• 质子供体: 3
• Log P: 2.25
• LOG S: -3.32
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 2