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

• ChemBase编号: 542052
• 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)CC3c1c2ccn(c2ccc1)CC
• Canonical SMILES: CCn1ccc2c1cccc2C1CC(=O)NCc2c1n1cc(C)ccc1n2
• InChI: InChI=1S/C22H22N4O/c1-3-25-10-9-16-15(5-4-6-19(16)25)17-11-21(27)23-12-18-22(17)26-13-14(2)7-8-20(26)24-18/h4-10,13,17H,3,11-12H2,1-2H3,(H,23,27)
• InChIKey: WBZSQPGXPPQIDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(1-ethyl-1H-indol-4-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-(1-ethylindol-4-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-(1-ethyl-1H-indol-4-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: 14.351321
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.014696
• LogD (pH = 7.4): 2.5329134
• Log P: 2.5468369
• 摩尔折射率: 106.9674 cm^3
• 极化性: 41.30693 Å^3
• 极化表面积: 51.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.41
• 极化表面积: 51.33 Å^2
• 可自由旋转的化学键: 2