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

• ChemBase编号: 408445
• 分子式: C17H15F3N4O3
• 平均质量: 380.3212096
• 单一同位素质量: 380.10962502
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCc1nnc(o1)c1noc(c1)C
• InChI: InChI=1S/C17H15F3N4O3/c1-10-7-13(24-27-10)16-23-22-15(26-16)6-5-14(25)21-9-11-3-2-4-12(8-11)17(18,19)20/h2-4,7-8H,5-6,9H2,1H3,(H,21,25)
• InChIKey: CFYKUUCDNRKVCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl]-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8963953
• LogD (pH = 7.4): 1.8963948
• Log P: 1.8963953
• 摩尔折射率: 100.9441 cm^3
• 极化性: 32.927155 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.291923

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -5.22
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6