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

• ChemBase编号: 709312
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c12nc(c3nc4c([nH]3)cc(cc4)OC)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C17H19N5O2/c1-17(2)7-12-13(16(23)18-8-17)22-15(21-12)14-19-10-5-4-9(24-3)6-11(10)20-14/h4-6H,7-8H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)
• InChIKey: KNNYHFUEYYIRNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxy-1H-1,3-benzodiazol-2-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(5-methoxy-3H-1,3-benzodiazol-2-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(6-methoxy-1H-benzimidazol-2-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: 7.491046
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8185171
• LogD (pH = 7.4): 1.6204169
• Log P: 1.8373691
• 摩尔折射率: 109.8684 cm^3
• 极化性: 34.891453 Å^3
• 极化表面积: 95.69 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: 3.0
• LOG S: -3.96
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 2