2-[(4-methylphenyl)amino]-2-phenyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 660671
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(noc1CNC(=O)C(Nc1ccc(cc1)C)(c1ccccc1)C)C(C)C
• Canonical SMILES: Cc1ccc(cc1)NC(c1ccccc1)(C(=O)NCc1onc(n1)C(C)C)C
• InChI: InChI=1S/C22H26N4O2/c1-15(2)20-24-19(28-26-20)14-23-21(27)22(4,17-8-6-5-7-9-17)25-18-12-10-16(3)11-13-18/h5-13,15,25H,14H2,1-4H3,(H,23,27)
• InChIKey: OYOVKGMUKQJEQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methylphenyl)amino]-2-phenyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylphenyl)amino]-2-phenylpropanamide
• 别名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylphenyl)amino]-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 12.5345955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.5772104
• LogD (pH = 7.4): 4.577259
• Log P: 4.5772624
• 摩尔折射率: 111.5492 cm^3
• 极化性: 41.541405 Å^3
• 极化表面积: 80.05 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: 4
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.67
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7