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

• ChemBase编号: 349175
• 分子式: C24H29FN2O3
• 平均质量: 412.4970632
• 单一同位素质量: 412.21622102
• SMILES: N1C(Cc2c(ccc(c2)OC)F)(CCC(=O)N(Cc2ccc(cc2)C)C)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N(Cc2ccc(cc2)C)C)CCC(=O)N1)F
• InChI: InChI=1S/C24H29FN2O3/c1-17-4-6-18(7-5-17)16-27(2)23(29)11-13-24(12-10-22(28)26-24)15-19-14-20(30-3)8-9-21(19)25/h4-9,14H,10-13,15-16H2,1-3H3,(H,26,28)
• InChIKey: HQHQFWPKTCKLKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.627514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2840526
• LogD (pH = 7.4): 3.2840526
• Log P: 3.2840528
• 摩尔折射率: 114.6733 cm^3
• 极化性: 43.964745 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.56
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7