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

• ChemBase编号: 516344
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1c2[nH]c(c(c2ccc1)C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc3c1[nH]c(c3C)C)n1c(n2)ccc(c1)C
• InChI: InChI=1S/C22H22N4O/c1-12-7-8-19-25-18-10-23-20(27)9-17(22(18)26(19)11-12)16-6-4-5-15-13(2)14(3)24-21(15)16/h4-8,11,17,24H,9-10H2,1-3H3,(H,23,27)
• InChIKey: DRWNFJVONRPJJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(2,3-dimethyl-1H-indol-7-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-(2,3-dimethyl-1H-indol-7-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-(2,3-dimethyl-1H-indol-7-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: 14.37892
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.147492
• LogD (pH = 7.4): 2.6654265
• Log P: 2.6793356
• 摩尔折射率: 107.513 cm^3
• 极化性: 41.2289 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: 2.86
• LOG S: -5.37
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 1