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

• ChemBase编号: 827190
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: N1C(Cc2ccc(cc2)C)(CCC(=O)N(Cc2ccc(cc2)CC)C)CCC1=O
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C25H32N2O2/c1-4-20-9-11-22(12-10-20)18-27(3)24(29)14-16-25(15-13-23(28)26-25)17-21-7-5-19(2)6-8-21/h5-12H,4,13-18H2,1-3H3,(H,26,28)
• InChIKey: JTRFCZVHVRXCMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.540555
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.257012
• LogD (pH = 7.4): 4.257012
• Log P: 4.2570124
• 摩尔折射率: 117.6359 cm^3
• 极化性: 45.40544 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.26
• LOG S: -4.41
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7