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

• ChemBase编号: 379736
• 分子式: C14H12N2O3
• 平均质量: 256.25668
• 单一同位素质量: 256.08479225
• SMILES: c1(C(=O)Nc2cc3c(NC(=O)C3)cc2)c(occ1)C
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)c1ccoc1C
• InChI: InChI=1S/C14H12N2O3/c1-8-11(4-5-19-8)14(18)15-10-2-3-12-9(6-10)7-13(17)16-12/h2-6H,7H2,1H3,(H,15,18)(H,16,17)
• InChIKey: QVWSIJIZTKBHOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.361712
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5037417
• LogD (pH = 7.4): 1.5037373
• Log P: 1.5037419
• 摩尔折射率: 72.7815 cm^3
• 极化性: 25.750698 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: 0.55
• LOG S: -1.54
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 2