3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase编号: 461893
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nc(on1)CCC(=O)NCc1cc(no1)CC(C)C)c1c(C)cccc1
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)CCc1onc(n1)c1ccccc1C)C
• InChI: InChI=1S/C20H24N4O3/c1-13(2)10-15-11-16(26-23-15)12-21-18(25)8-9-19-22-20(24-27-19)17-7-5-4-6-14(17)3/h4-7,11,13H,8-10,12H2,1-3H3,(H,21,25)
• InChIKey: FOBGLOGNXVFWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}propanamide
• 别名: N-[(3-isobutylisoxazol-5-yl)methyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.4212675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.738237
• LogD (pH = 7.4): 3.7382393
• Log P: 3.7382398
• 摩尔折射率: 113.4794 cm^3
• 极化性: 38.92619 Å^3
• 极化表面积: 94.05 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: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.74
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 8