2-(2-methyl-1H-indol-5-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 548500
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc2cc([nH]c2cc1)C
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C16H16N4O/c1-9-7-11-8-10(4-5-12(11)18-9)15-19-13-3-2-6-17-16(21)14(13)20-15/h4-5,7-8,18H,2-3,6H2,1H3,(H,17,21)(H,19,20)
• InChIKey: UYDBMXWHINVXJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.870359
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.8853841
• LogD (pH = 7.4): 1.8739119
• Log P: 1.8865869
• 摩尔折射率: 91.8958 cm^3
• 极化性: 32.021633 Å^3
• 极化表面积: 73.57 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: 2
• 质子供体: 3
• Log P: 2.28
• LOG S: -3.19
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 1