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

• ChemBase编号: 653121
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1ccc2c(c1)OCO2)(C)C
• InChI: InChI=1S/C16H17N3O3/c1-16(2)6-10-13(15(20)17-7-16)19-14(18-10)9-3-4-11-12(5-9)22-8-21-11/h3-5H,6-8H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: JRSSNFXBIOONMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8856945
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9532263
• LogD (pH = 7.4): 1.9422266
• Log P: 1.9544708
• 摩尔折射率: 90.2962 cm^3
• 极化性: 31.203615 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.56
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 1