N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(propan-2-ylsulfanyl)acetamide

• ChemBase编号: 789484
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N1(C(=O)CC(C1)NC(=O)CSC(C)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)CSC(C)C
• InChI: InChI=1S/C18H26N2O3S/c1-13(2)24-12-17(21)19-15-10-18(22)20(11-15)9-8-14-4-6-16(23-3)7-5-14/h4-7,13,15H,8-12H2,1-3H3,(H,19,21)
• InChIKey: MWHBVXAQBQNNKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(propan-2-ylsulfanyl)acetamide
• IUPAC传统名: 2-(isopropylsulfanyl)-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}acetamide
• 别名: 2-(isopropylthio)-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.273021
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4719001
• LogD (pH = 7.4): 1.4719001
• Log P: 1.4719002
• 摩尔折射率: 97.0402 cm^3
• 极化性: 37.860157 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8