N-[(5-chlorothiophen-2-yl)methyl]-3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 748091
• 分子式: C20H23ClN2O3S
• 平均质量: 406.92622
• 单一同位素质量: 406.11179129
• SMILES: N1C(Cc2ccc(cc2)OC)(CCC(=O)NCc2sc(cc2)Cl)CCC1=O
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)NCc2ccc(s2)Cl)CCC(=O)N1
• InChI: InChI=1S/C20H23ClN2O3S/c1-26-15-4-2-14(3-5-15)12-20(11-9-19(25)23-20)10-8-18(24)22-13-16-6-7-17(21)27-16/h2-7H,8-13H2,1H3,(H,22,24)(H,23,25)
• InChIKey: MLCYWLLUNUVQPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-3-[2-(4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.539325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0871754
• LogD (pH = 7.4): 3.0871751
• Log P: 3.0871754
• 摩尔折射率: 105.3736 cm^3
• 极化性: 41.318417 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.26
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7