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

• ChemBase编号: 404379
• 分子式: C24H29ClN2O3
• 平均质量: 428.95166
• 单一同位素质量: 428.18667048
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)N(CCOc2ccc(cc2)C)C)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(CCOc1ccc(cc1)C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H29ClN2O3/c1-18-3-9-21(10-4-18)30-16-15-27(2)23(29)12-14-24(13-11-22(28)26-24)17-19-5-7-20(25)8-6-19/h3-10H,11-17H2,1-2H3,(H,26,28)
• InChIKey: BNPSXZCLMMLUEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.483343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.822643
• LogD (pH = 7.4): 3.822643
• Log P: 3.8226433
• 摩尔折射率: 118.7381 cm^3
• 极化性: 46.172802 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.57
• LOG S: -4.19
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9