2-[(4-methylphenyl)amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-phenylpropanamide

• ChemBase编号: 701168
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(C(=O)NCCN1C(=O)CCC1)(Nc1ccc(cc1)C)(c1ccccc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(c1ccccc1)(C(=O)NCCN1CCCC1=O)C
• InChI: InChI=1S/C22H27N3O2/c1-17-10-12-19(13-11-17)24-22(2,18-7-4-3-5-8-18)21(27)23-14-16-25-15-6-9-20(25)26/h3-5,7-8,10-13,24H,6,9,14-16H2,1-2H3,(H,23,27)
• InChIKey: BHJIPBQLFFKOGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methylphenyl)amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-phenylpropanamide
• IUPAC传统名: 2-[(4-methylphenyl)amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-phenylpropanamide
• 别名: 2-[(4-methylphenyl)amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.562126
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.695866
• LogD (pH = 7.4): 2.6958988
• Log P: 2.6958992
• 摩尔折射率: 108.3533 cm^3
• 极化性: 41.085407 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.33
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7