14-(1H-indol-2-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 601423
• 分子式: C19H16N4O
• 平均质量: 316.35654
• 单一同位素质量: 316.13241115
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1[nH]c2c(c1)cccc2
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc3c([nH]1)cccc3)n1c(n2)cccc1
• InChI: InChI=1S/C19H16N4O/c24-18-10-13(15-9-12-5-1-2-6-14(12)21-15)19-16(11-20-18)22-17-7-3-4-8-23(17)19/h1-9,13,21H,10-11H2,(H,20,24)
• InChIKey: FULMRHHCNVUKKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(1H-indol-2-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(1H-indol-2-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(1H-indol-2-yl)-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 14.207862
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.90933126
• LogD (pH = 7.4): 1.2516319
• Log P: 1.2585819
• 摩尔折射率: 92.2136 cm^3
• 极化性: 35.935066 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 1.42
• LOG S: -3.83
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 1