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

• ChemBase编号: 516775
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCSC1CCCCC1)c1ccc(cc1)O
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)O)NCCCSC1CCCCC1
• InChI: InChI=1S/C20H28N2O3S/c23-17-9-7-16(8-10-17)22-14-15(13-19(22)24)20(25)21-11-4-12-26-18-5-2-1-3-6-18/h7-10,15,18,23H,1-6,11-14H2,(H,21,25)
• InChIKey: SFTAUEXLRXIMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexylsulfanyl)propyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(cyclohexylsulfanyl)propyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-[3-(cyclohexylthio)propyl]-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): 2.393743
• LogD (pH = 7.4): 2.3895984
• Log P: 2.3937962
• 摩尔折射率: 104.6678 cm^3
• 极化性: 40.727917 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.51
• LOG S: -4.09
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7