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

• ChemBase编号: 382079
• 分子式: C25H31FN2O5
• 平均质量: 458.5224432
• 单一同位素质量: 458.22170032
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)NCCc2c(cc(cc2)OC)OC)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)OC)CCNC(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C25H31FN2O5/c1-31-19-6-5-18(21(15-19)32-2)10-13-27-23(29)8-11-25(12-9-24(30)28-25)16-17-4-7-20(26)22(14-17)33-3/h4-7,14-15H,8-13,16H2,1-3H3,(H,27,29)(H,28,30)
• InChIKey: WUCRMLSYFXGBAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.291862
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.520274
• LogD (pH = 7.4): 2.5202734
• Log P: 2.520274
• 摩尔折射率: 122.4168 cm^3
• 极化性: 47.276115 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.76
• LOG S: -3.4
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 8