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

• ChemBase编号: 730858
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: c12nc(c3[nH]c4c(c3)cccc4)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C15H14N4O/c20-15-13-11(6-3-7-16-15)18-14(19-13)12-8-9-4-1-2-5-10(9)17-12/h1-2,4-5,8,17H,3,6-7H2,(H,16,20)(H,18,19)
• InChIKey: WOJKHEKUNRRICY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.577506
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.6061908
• LogD (pH = 7.4): 1.582602
• Log P: 1.6070267
• 摩尔折射率: 86.6236 cm^3
• 极化性: 30.25525 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: 2.21
• LOG S: -3.42
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 1