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

• ChemBase编号: 778005
• 分子式: C14H12N2O2S
• 平均质量: 272.32228
• 单一同位素质量: 272.06194863
• SMILES: c1(C(=O)Nc2cc3c(NC(=O)C3)cc2)sc(cc1)C
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)c1ccc(s1)C
• InChI: InChI=1S/C14H12N2O2S/c1-8-2-5-12(19-8)14(18)15-10-3-4-11-9(6-10)7-13(17)16-11/h2-6H,7H2,1H3,(H,15,18)(H,16,17)
• InChIKey: HLMMXXAREZADFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.439668
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7226772
• LogD (pH = 7.4): 2.7226734
• Log P: 2.7226772
• 摩尔折射率: 77.0646 cm^3
• 极化性: 27.53928 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 1.55
• LOG S: -2.51
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 2