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

• ChemBase编号: 435187
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c12nc(c3[nH]c4c(c3)cc(cc4)OC)[nH]c1CCCNC2=O
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C16H16N4O2/c1-22-10-4-5-11-9(7-10)8-13(18-11)15-19-12-3-2-6-17-16(21)14(12)20-15/h4-5,7-8,18H,2-3,6H2,1H3,(H,17,21)(H,19,20)
• InChIKey: AOLQCABIAZVIAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.4493554
• 摩尔折射率: 93.0868 cm^3
• 极化性: 32.759277 Å^3
• 极化表面积: 82.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 8.581342
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4485179
• LogD (pH = 7.4): 1.4251379

Provided by Chembridge

• Log P: 2.17
• LOG S: -3.71
• 极化表面积: 82.8 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 3