N-[(3-chlorophenyl)methyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide

• ChemBase编号: 658762
• 分子式: C22H25ClN2O2S
• 平均质量: 416.9641
• 单一同位素质量: 416.13252673
• SMILES: N1C(Cc2ccc(SC)cc2)(CCC(=O)NCc2cc(Cl)ccc2)CCC1=O
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NCc2cccc(c2)Cl)CCC(=O)N1
• InChI: InChI=1S/C22H25ClN2O2S/c1-28-19-7-5-16(6-8-19)14-22(12-10-21(27)25-22)11-9-20(26)24-15-17-3-2-4-18(23)13-17/h2-8,13H,9-12,14-15H2,1H3,(H,24,26)(H,25,27)
• InChIKey: BLTCUFNLHVHBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• 别名: N-(3-chlorobenzyl)-3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.821214
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7941864
• LogD (pH = 7.4): 3.7941864
• Log P: 3.7941864
• 摩尔折射率: 115.6195 cm^3
• 极化性: 44.926315 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.88
• LOG S: -4.14
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7