1-(3-hydroxyphenyl)-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 850750
• 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)NCCSc1ccc(cc1)C)c1cc(O)ccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1cccc(c1)O)NCCSc1ccc(cc1)C
• InChI: InChI=1S/C20H22N2O3S/c1-14-5-7-18(8-6-14)26-10-9-21-20(25)15-11-19(24)22(13-15)16-3-2-4-17(23)12-16/h2-8,12,15,23H,9-11,13H2,1H3,(H,21,25)
• InChIKey: AANAJJLEOGUPGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxyphenyl)-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-hydroxyphenyl)-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(3-hydroxyphenyl)-N-{2-[(4-methylphenyl)thio]ethyl}-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): 2.4774354
• LogD (pH = 7.4): 2.4709027
• Log P: 2.4775193
• 摩尔折射率: 103.8102 cm^3
• 极化性: 39.902065 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: 2.15
• LOG S: -3.74
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6