N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide

• ChemBase编号: 499675
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: c1(nonc1C)CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(NCc1nonc1C)CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H26N4O3/c1-17-21(28-31-27-17)16-25-22(29)11-13-24(14-12-23(30)26-24)15-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-10H,11-16H2,1H3,(H,25,29)(H,26,30)
• InChIKey: PCWHWSKLDGPLQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• 别名: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.623553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0108373
• LogD (pH = 7.4): 2.010837
• Log P: 2.0108373
• 摩尔折射率: 117.6319 cm^3
• 极化性: 45.996006 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 2.74
• LOG S: -3.25
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 8