5-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 633040
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1ccc2c(c1)[nH]c(=O)[nH]2)(C)C
• InChI: InChI=1S/C16H17N5O2/c1-16(2)6-11-12(14(22)17-7-16)21-13(18-11)8-3-4-9-10(5-8)20-15(23)19-9/h3-5H,6-7H2,1-2H3,(H,17,22)(H,18,21)(H2,19,20,23)
• InChIKey: KRDPBYRUEKRIQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8655815
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.5021938
• LogD (pH = 7.4): 1.4905881
• Log P: 1.5034008
• 摩尔折射率: 98.4661 cm^3
• 极化性: 32.17827 Å^3
• 极化表面积: 98.91 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: 3
• 质子供体: 4
• Log P: 1.89
• LOG S: -3.09
• 极化表面积: 106.43 Å^2
• 可自由旋转的化学键: 1