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

• ChemBase编号: 771563
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1c(c(OC)ccc1)OCC
• Canonical SMILES: CCOc1c(OC)cccc1c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C18H23N3O3/c1-5-24-15-11(7-6-8-13(15)23-4)16-20-12-9-18(2,3)10-19-17(22)14(12)21-16/h6-8H,5,9-10H2,1-4H3,(H,19,22)(H,20,21)
• InChIKey: VUICYHNQGWBQQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethoxy-3-methoxyphenyl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(2-ethoxy-3-methoxyphenyl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(2-ethoxy-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: 8.477057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.371804
• LogD (pH = 7.4): 2.3422046
• Log P: 2.3727026
• 摩尔折射率: 102.2043 cm^3
• 极化性: 35.61262 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.83
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4