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

• ChemBase编号: 600453
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc3c(c1)cc[nH]3)n1c(n2)ccc(c1)C
• InChI: InChI=1S/C20H18N4O/c1-12-2-5-18-23-17-10-22-19(25)9-15(20(17)24(18)11-12)13-3-4-16-14(8-13)6-7-21-16/h2-8,11,15,21H,9-10H2,1H3,(H,22,25)
• InChIKey: CZTZDLOSNWGBTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(1H-indol-5-yl)-4-methyl-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-5-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(1H-indol-5-yl)-8-methyl-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: 14.266536
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4340701
• LogD (pH = 7.4): 1.9524225
• Log P: 1.9663528
• 摩尔折射率: 97.3221 cm^3
• 极化性: 37.698612 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: 1.92
• LOG S: -4.36
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 1