2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-propyl-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 670974
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(Cc1cscc1)CCC
• Canonical SMILES: CCCN(C(=O)CN1CC(CC1=O)c1ccccc1)Cc1cscc1
• InChI: InChI=1S/C20H24N2O2S/c1-2-9-21(12-16-8-10-25-15-16)20(24)14-22-13-18(11-19(22)23)17-6-4-3-5-7-17/h3-8,10,15,18H,2,9,11-14H2,1H3
• InChIKey: COMRWUYISZPQIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-propyl-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-propyl-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-propyl-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.43088
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6454818
• LogD (pH = 7.4): 2.6454818
• Log P: 2.6454818
• 摩尔折射率: 100.4124 cm^3
• 极化性: 38.672165 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.45
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7