3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

• ChemBase编号: 461772
• 分子式: C24H29ClN2O4
• 平均质量: 444.95106
• 单一同位素质量: 444.1815851
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)NCCc2cc(c(cc2)OC)OC)CCC1=O
• Canonical SMILES: COc1cc(CCNC(=O)CCC2(CCC(=O)N2)Cc2ccc(cc2)Cl)ccc1OC
• InChI: InChI=1S/C24H29ClN2O4/c1-30-20-8-5-17(15-21(20)31-2)11-14-26-22(28)9-12-24(13-10-23(29)27-24)16-18-3-6-19(25)7-4-18/h3-8,15H,9-14,16H2,1-2H3,(H,26,28)(H,27,29)
• InChIKey: ZKIZFKWQRWUYGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.50516
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1392877
• LogD (pH = 7.4): 3.1392877
• Log P: 3.139288
• 摩尔折射率: 120.542 cm^3
• 极化性: 46.938107 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -3.7
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8