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

• ChemBase编号: 336221
• 分子式: C26H33FN2O5
• 平均质量: 472.5490232
• 单一同位素质量: 472.23735039
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)N(CCc2cc(c(cc2)OC)OC)C)CCC1=O
• Canonical SMILES: COc1cc(CCN(C(=O)CCC2(CCC(=O)N2)Cc2ccc(c(c2)OC)F)C)ccc1OC
• InChI: InChI=1S/C26H33FN2O5/c1-29(14-11-18-6-8-21(32-2)23(15-18)34-4)25(31)10-13-26(12-9-24(30)28-26)17-19-5-7-20(27)22(16-19)33-3/h5-8,15-16H,9-14,17H2,1-4H3,(H,28,30)
• InChIKey: KVTZHPNGROSCRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.481132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.74395
• LogD (pH = 7.4): 2.7439497
• Log P: 2.7439501
• 摩尔折射率: 127.3135 cm^3
• 极化性: 49.1119 Å^3
• 极化表面积: 77.1 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: 1
• Log P: 2.76
• LOG S: -3.48
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8