1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(propylsulfanyl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 493417
• 分子式: C17H23ClN2O3S
• 平均质量: 370.89412
• 单一同位素质量: 370.11179129
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSCCC)c1cc(c(cc1)OC)Cl
• Canonical SMILES: CCCSCCNC(=O)C1CC(=O)N(C1)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C17H23ClN2O3S/c1-3-7-24-8-6-19-17(22)12-9-16(21)20(11-12)13-4-5-15(23-2)14(18)10-13/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,19,22)
• InChIKey: KZCUDWMKPYEEPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.1117055
• LogD (pH = 7.4): 2.1117055
• Log P: 2.1117055
• 摩尔折射率: 97.4527 cm^3
• 极化性: 37.924164 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
• Acid pKa: 14.61285
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.17
• LOG S: -3.76
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3