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

• ChemBase编号: 446628
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSCc1ccccc1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)N1CC(CC1=O)C(=O)NCCSCc1ccccc1
• InChI: InChI=1S/C20H22N2O3S/c23-18-8-4-7-17(12-18)22-13-16(11-19(22)24)20(25)21-9-10-26-14-15-5-2-1-3-6-15/h1-8,12,16,23H,9-11,13-14H2,(H,21,25)
• InChIKey: IFGLYBFBOHEZRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzylsulfanyl)ethyl]-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(benzylsulfanyl)ethyl]-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(benzylthio)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): 2.2068257
• LogD (pH = 7.4): 2.200293
• Log P: 2.2069097
• 摩尔折射率: 103.5056 cm^3
• 极化性: 39.99674 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: 1.36
• LOG S: -3.06
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7