5-methyl-N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-1-benzofuran-2-carboxamide

• ChemBase编号: 638498
• 分子式: C19H16N2O3
• 平均质量: 320.34194
• 单一同位素质量: 320.11609238
• SMILES: C1(C(=O)Nc2c1c(ccc2)C)NC(=O)c1oc2c(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)cc(o2)C(=O)NC1C(=O)Nc2c1c(C)ccc2
• InChI: InChI=1S/C19H16N2O3/c1-10-6-7-14-12(8-10)9-15(24-14)18(22)21-17-16-11(2)4-3-5-13(16)20-19(17)23/h3-9,17H,1-2H3,(H,20,23)(H,21,22)
• InChIKey: OUAJIRDARKHFBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-methyl-N-(4-methyl-2-oxo-1,3-dihydroindol-3-yl)-1-benzofuran-2-carboxamide
• 别名: 5-methyl-N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.564452
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.028998
• LogD (pH = 7.4): 3.0289717
• Log P: 3.0289984
• 摩尔折射率: 91.4959 cm^3
• 极化性: 34.81145 Å^3
• 极化表面积: 71.34 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: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.22
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 2