2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 861068
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)CC(=O)N(Cc1cscc1)C
• Canonical SMILES: O=C(N(Cc1cscc1)C)CN1CC(CC1=O)Cc1ccccc1
• InChI: InChI=1S/C19H22N2O2S/c1-20(11-16-7-8-24-14-16)19(23)13-21-12-17(10-18(21)22)9-15-5-3-2-4-6-15/h2-8,14,17H,9-13H2,1H3
• InChIKey: WXTAEMUGLZXBKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.465208
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.21072
• LogD (pH = 7.4): 2.21072
• Log P: 2.21072
• 摩尔折射率: 95.7408 cm^3
• 极化性: 36.83299 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: 2.4
• LOG S: -3.75
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6