N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 468970
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)NCc1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C23H21N3O2/c1-13-14(2)25-20-7-6-15(10-18(13)20)11-24-23(28)19-12-26-9-8-16-4-3-5-17(21(16)26)22(19)27/h3-7,10,12,25H,8-9,11H2,1-2H3,(H,24,28)
• InChIKey: NEAJZINOOJWIIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.140239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.365945
• LogD (pH = 7.4): 3.365945
• Log P: 3.365945
• 摩尔折射率: 111.2463 cm^3
• 极化性: 42.168633 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.26
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 3