N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 446654
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N(C(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)C)(C(c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)C)C)C
• InChI: InChI=1S/C25H32N2O3/c1-18-5-7-20(8-6-18)17-25(15-13-23(28)26-25)16-14-24(29)27(3)19(2)21-9-11-22(30-4)12-10-21/h5-12,19H,13-17H2,1-4H3,(H,26,28)
• InChIKey: GUEONHFVDFDXAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-[2-(4-methylbenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.437962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5579255
• LogD (pH = 7.4): 3.5579257
• Log P: 3.557926
• 摩尔折射率: 118.8757 cm^3
• 极化性: 46.14699 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: 3.46
• LOG S: -3.25
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7