2-(2-oxopyrrolidin-1-yl)-N-[3-(3-phenylpropanamido)phenyl]propanamide

• ChemBase编号: 381974
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(C(=O)Nc2cc(NC(=O)CCc3ccccc3)ccc2)C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C(N1CCCC1=O)C)CCc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-16(25-14-6-11-21(25)27)22(28)24-19-10-5-9-18(15-19)23-20(26)13-12-17-7-3-2-4-8-17/h2-5,7-10,15-16H,6,11-14H2,1H3,(H,23,26)(H,24,28)
• InChIKey: WKTPJFALXMRIMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxopyrrolidin-1-yl)-N-[3-(3-phenylpropanamido)phenyl]propanamide
• IUPAC传统名: 2-(2-oxopyrrolidin-1-yl)-N-[3-(3-phenylpropanamido)phenyl]propanamide
• 别名: 2-(2-oxopyrrolidin-1-yl)-N-{3-[(3-phenylpropanoyl)amino]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.046235
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.641735
• LogD (pH = 7.4): 2.6417341
• Log P: 2.641735
• 摩尔折射率: 110.1963 cm^3
• 极化性: 41.21061 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.98
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7