N-[(2,6-difluoro-3-methylphenyl)methyl]-3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 324636
• 分子式: C23H26F2N2O3
• 平均质量: 416.4609464
• 单一同位素质量: 416.19114914
• SMILES: c1(c(c(ccc1F)C)F)CNC(=O)CCC1(NC(=O)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)NCc2c(F)ccc(c2F)C)CCC(=O)N1
• InChI: InChI=1S/C23H26F2N2O3/c1-15-6-7-19(24)18(22(15)25)14-26-20(28)8-10-23(11-9-21(29)27-23)13-16-4-3-5-17(12-16)30-2/h3-7,12H,8-11,13-14H2,1-2H3,(H,26,28)(H,27,29)
• InChIKey: PPJMYBDEBZGGMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methylphenyl)methyl]-3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[(2,6-difluoro-3-methylphenyl)methyl]-3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-(2,6-difluoro-3-methylbenzyl)-3-[2-(3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.876819
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2030785
• LogD (pH = 7.4): 3.2030773
• Log P: 3.2030785
• 摩尔折射率: 109.993 cm^3
• 极化性: 41.836224 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 3.31
• LOG S: -3.53
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7