2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 837965
• 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)Cc1ccccc1)CC(=O)N(Cc1sc(cc1)C)C
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)CN1CC(CC1=O)Cc1ccccc1)C
• InChI: InChI=1S/C20H24N2O2S/c1-15-8-9-18(25-15)13-21(2)20(24)14-22-12-17(11-19(22)23)10-16-6-4-3-5-7-16/h3-9,17H,10-14H2,1-2H3
• InChIKey: UXFUMWUOXJOAED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.457275
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9890203
• LogD (pH = 7.4): 2.9890203
• Log P: 2.9890203
• 摩尔折射率: 100.5812 cm^3
• 极化性: 38.595703 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.24
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6