N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-(methylsulfanyl)benzamide

• ChemBase编号: 409709
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: N1(C(=O)CC(NC(=O)c2ccc(SC)cc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C21H24N2O3S/c1-26-18-7-3-15(4-8-18)11-12-23-14-17(13-20(23)24)22-21(25)16-5-9-19(27-2)10-6-16/h3-10,17H,11-14H2,1-2H3,(H,22,25)
• InChIKey: ZIYCVHUAFBFCEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-(methylsulfanyl)benzamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-(methylsulfanyl)benzamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}-4-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.953406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.77489
• LogD (pH = 7.4): 2.77489
• Log P: 2.77489
• 摩尔折射率: 108.7236 cm^3
• 极化性: 41.684578 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.35
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5