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

• ChemBase编号: 618998
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: N1C(Cc2ccc(cc2)C)(CCC(=O)NCc2cc(c(cc2)OC)OC)CCC1=O
• Canonical SMILES: COc1cc(CNC(=O)CCC2(CCC(=O)N2)Cc2ccc(cc2)C)ccc1OC
• InChI: InChI=1S/C24H30N2O4/c1-17-4-6-18(7-5-17)15-24(13-11-23(28)26-24)12-10-22(27)25-16-19-8-9-20(29-2)21(14-19)30-3/h4-9,14H,10-13,15-16H2,1-3H3,(H,25,27)(H,26,28)
• InChIKey: JDGHHDOJAFADRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.097622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7600033
• LogD (pH = 7.4): 2.7600033
• Log P: 2.7600036
• 摩尔折射率: 116.0234 cm^3
• 极化性: 44.98193 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -3.03
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7