N-cyclopropyl-5-(3-acetamidophenyl)thiophene-2-carboxamide

• ChemBase编号: 722127
• 分子式: C16H16N2O2S
• 平均质量: 300.37544
• 单一同位素质量: 300.09324876
• SMILES: s1c(C(=O)NC2CC2)ccc1c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1ccc(s1)C(=O)NC1CC1
• InChI: InChI=1S/C16H16N2O2S/c1-10(19)17-13-4-2-3-11(9-13)14-7-8-15(21-14)16(20)18-12-5-6-12/h2-4,7-9,12H,5-6H2,1H3,(H,17,19)(H,18,20)
• InChIKey: ULGGYGPDDATLGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(3-acetamidophenyl)thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(3-acetamidophenyl)thiophene-2-carboxamide
• 别名: 5-[3-(acetylamino)phenyl]-N-cyclopropylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.018916
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3076499
• LogD (pH = 7.4): 2.3076499
• Log P: 2.3076499
• 摩尔折射率: 83.9175 cm^3
• 极化性: 32.45324 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.84
• LOG S: -2.96
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4