N-[2-(cyclohexylsulfanyl)ethyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 471997
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSC1CCCCC1)c1ccc(cc1)O
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)O)NCCSC1CCCCC1
• InChI: InChI=1S/C19H26N2O3S/c22-16-8-6-15(7-9-16)21-13-14(12-18(21)23)19(24)20-10-11-25-17-4-2-1-3-5-17/h6-9,14,17,22H,1-5,10-13H2,(H,20,24)
• InChIKey: HGBKCDBTMAOVSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohexylsulfanyl)ethyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohexylsulfanyl)ethyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(cyclohexylthio)ethyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.410062
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.177876
• LogD (pH = 7.4): 2.173731
• Log P: 2.1779292
• 摩尔折射率: 99.9564 cm^3
• 极化性: 38.88953 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.74
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6