14-(1H-indol-4-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 487810
• 分子式: C19H16N4O
• 平均质量: 316.35654
• 单一同位素质量: 316.13241115
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc3c1cc[nH]3)n1c(n2)cccc1
• InChI: InChI=1S/C19H16N4O/c24-18-10-14(12-4-3-5-15-13(12)7-8-20-15)19-16(11-21-18)22-17-6-1-2-9-23(17)19/h1-9,14,20H,10-11H2,(H,21,24)
• InChIKey: UOYNCLVNMPLCPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(1H-indol-4-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-4-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-4-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: 14.214737
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0969735
• LogD (pH = 7.4): 1.4457798
• Log P: 1.4529315
• 摩尔折射率: 92.2809 cm^3
• 极化性: 35.93477 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