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

• ChemBase编号: 384077
• 分子式: C24H29FN2O5
• 平均质量: 444.4958632
• 单一同位素质量: 444.20605026
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)NCc2cc(cc(c2)OC)OC)CCC1=O
• Canonical SMILES: COc1cc(CNC(=O)CCC2(CCC(=O)N2)Cc2ccc(c(c2)OC)F)cc(c1)OC
• InChI: InChI=1S/C24H29FN2O5/c1-30-18-10-17(11-19(13-18)31-2)15-26-22(28)6-8-24(9-7-23(29)27-24)14-16-4-5-20(25)21(12-16)32-3/h4-5,10-13H,6-9,14-15H2,1-3H3,(H,26,28)(H,27,29)
• InChIKey: GRIDCRFJVWNVBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.158756
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2316127
• LogD (pH = 7.4): 2.2316122
• Log P: 2.2316127
• 摩尔折射率: 117.6618 cm^3
• 极化性: 45.44048 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: 2.62
• LOG S: -3.0
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 7