1,3-dimethyl-5-{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: 762305
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(=O)n(c2c(n1C)ccc(c1nc3c([nH]1)CCCNC3=O)c2)C
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C16H17N5O2/c1-20-11-6-5-9(8-12(11)21(2)16(20)23)14-18-10-4-3-7-17-15(22)13(10)19-14/h5-6,8H,3-4,7H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: NUXRFZBHQJRLOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{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: 1,3-dimethyl-5-{4-oxo-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-1,3-benzodiazol-2-one
• 别名: 2-(1,3-dimethyl-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: 8.87373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.84921765
• LogD (pH = 7.4): 0.83784693
• Log P: 0.8504259
• 摩尔折射率: 95.8282 cm^3
• 极化性: 32.176987 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 1.19
• LOG S: -3.24
• 极化表面积: 84.71 Å^2
• 可自由旋转的化学键: 1