N-{2-methyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl}thiophene-2-carboxamide

• ChemBase编号: 617910
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: N1(C(=O)C(NC(=O)c2sccc2)(C)C)C(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NC(C(=O)N1CCCC1c1ccccc1C)(C)C
• InChI: InChI=1S/C20H24N2O2S/c1-14-8-4-5-9-15(14)16-10-6-12-22(16)19(24)20(2,3)21-18(23)17-11-7-13-25-17/h4-5,7-9,11,13,16H,6,10,12H2,1-3H3,(H,21,23)
• InChIKey: WENICGPQPJCANG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-{2-methyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl}thiophene-2-carboxamide
• 别名: N-{1,1-dimethyl-2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.324635
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7838256
• LogD (pH = 7.4): 3.7838254
• Log P: 3.7838256
• 摩尔折射率: 100.6954 cm^3
• 极化性: 38.39888 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 3.25
• LOG S: -4.58
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4