5-acetyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}thiophene-3-carboxamide

• ChemBase编号: 636442
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C20H24N2O2S/c1-14-5-3-4-6-18(14)16-7-9-22(12-16)10-8-21-20(24)17-11-19(15(2)23)25-13-17/h3-6,11,13,16H,7-10,12H2,1-2H3,(H,21,24)
• InChIKey: AYJNRXRKLJBYLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}thiophene-3-carboxamide
• 别名: 5-acetyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.138993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87835807
• LogD (pH = 7.4): 2.548998
• Log P: 2.9547312
• 摩尔折射率: 102.4937 cm^3
• 极化性: 38.702805 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.82
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6