N-[(2,5-dimethoxyphenyl)methyl]-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 359303
• 分子式: C28H32N2O5
• 平均质量: 476.56408
• 单一同位素质量: 476.23112213
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)NCc2c(ccc(c2)OC)OC)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)CNC(=O)CCC1(CCC(=O)N1)Cc1ccc(c2c1cccc2)OC)OC
• InChI: InChI=1S/C28H32N2O5/c1-33-21-9-11-24(34-2)20(16-21)18-29-26(31)12-14-28(15-13-27(32)30-28)17-19-8-10-25(35-3)23-7-5-4-6-22(19)23/h4-11,16H,12-15,17-18H2,1-3H3,(H,29,31)(H,30,32)
• InChIKey: FJYNCQHNOPNWSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethoxyphenyl)methyl]-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[(2,5-dimethoxyphenyl)methyl]-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-(2,5-dimethoxybenzyl)-3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.913375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0783875
• LogD (pH = 7.4): 3.0783875
• Log P: 3.0783875
• 摩尔折射率: 133.8956 cm^3
• 极化性: 53.236275 Å^3
• 极化表面积: 85.89 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: 5
• 质子供体: 2
• Log P: 3.71
• LOG S: -3.53
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 7