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

• ChemBase编号: 446112
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: c12nc([nH]c1CCCNC2=O)c1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C15H14N4O/c20-15-13-12(5-2-7-17-15)18-14(19-13)10-3-1-4-11-9(10)6-8-16-11/h1,3-4,6,8,16H,2,5,7H2,(H,17,20)(H,18,19)
• InChIKey: IKSAUIFVBLFUGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.744783
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.6859959
• LogD (pH = 7.4): 1.670212
• Log P: 1.6870255
• 摩尔折射率: 86.7461 cm^3
• 极化性: 30.261496 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: 1.86
• LOG S: -3.42
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 1