4-{[(4-methylphenyl)methyl]amino}-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide

• ChemBase编号: 843821
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)CCC1)CCNC(=O)c1ccc(NCc2ccc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(cc1)CNc1ccc(cc1)C(=O)NCCN1CCCC1=O
• InChI: InChI=1S/C21H25N3O2/c1-16-4-6-17(7-5-16)15-23-19-10-8-18(9-11-19)21(26)22-12-14-24-13-2-3-20(24)25/h4-11,23H,2-3,12-15H2,1H3,(H,22,26)
• InChIKey: IRTZCAJEHFGFNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4-methylphenyl)methyl]amino}-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 4-{[(4-methylphenyl)methyl]amino}-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
• 别名: 4-[(4-methylbenzyl)amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.71137
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2297785
• LogD (pH = 7.4): 2.2307642
• Log P: 2.2307765
• 摩尔折射率: 105.0663 cm^3
• 极化性: 39.02436 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: 2.64
• LOG S: -4.01
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7