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

• ChemBase编号: 662292
• 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)c1cc(O)ccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1cccc(c1)O)NCCSC1CCCCC1
• InChI: InChI=1S/C19H26N2O3S/c22-16-6-4-5-15(12-16)21-13-14(11-18(21)23)19(24)20-9-10-25-17-7-2-1-3-8-17/h4-6,12,14,17,22H,1-3,7-11,13H2,(H,20,24)
• InChIKey: NLVSDWMQEKTCBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.211154
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.177845
• LogD (pH = 7.4): 2.1713126
• Log P: 2.1779292
• 摩尔折射率: 99.9564 cm^3
• 极化性: 38.890335 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: 1.91
• LOG S: -3.47
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6