1-(3-chloro-4-methoxyphenyl)-N-[2-(ethylsulfanyl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 858359
• 分子式: C16H21ClN2O3S
• 平均质量: 356.86754
• 单一同位素质量: 356.09614122
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSCC)c1cc(c(cc1)OC)Cl
• Canonical SMILES: CCSCCNC(=O)C1CC(=O)N(C1)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C16H21ClN2O3S/c1-3-23-7-6-18-16(21)11-8-15(20)19(10-11)12-4-5-14(22-2)13(17)9-12/h4-5,9,11H,3,6-8,10H2,1-2H3,(H,18,21)
• InChIKey: QXIOGXPHJSXOEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-N-[2-(ethylsulfanyl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-N-[2-(ethylsulfanyl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(3-chloro-4-methoxyphenyl)-N-[2-(ethylthio)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.538273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5891832
• LogD (pH = 7.4): 1.5891831
• Log P: 1.5891832
• 摩尔折射率: 92.9287 cm^3
• 极化性: 36.0908 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: 1.63
• LOG S: -3.19
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7