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

• ChemBase编号: 399069
• 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)NCc2c(cc(cc2)OC)OC)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C24H29FN2O5/c1-30-18-6-5-17(20(13-18)31-2)15-26-22(28)8-10-24(11-9-23(29)27-24)14-16-4-7-19(25)21(12-16)32-3/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,26,28)(H,27,29)
• InChIKey: MKFAKYBVLKIGTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.22958
• 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: 45.440655 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: -2.9
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 7