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

• ChemBase编号: 482616
• 分子式: C17H15F3N4O4
• 平均质量: 396.3206096
• 单一同位素质量: 396.10453964
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)NCc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)OC(F)(F)F)CCc1nnc(o1)c1noc(c1)C
• InChI: InChI=1S/C17H15F3N4O4/c1-10-8-13(24-28-10)16-23-22-15(26-16)7-6-14(25)21-9-11-2-4-12(5-3-11)27-17(18,19)20/h2-5,8H,6-7,9H2,1H3,(H,21,25)
• InChIKey: UXCFSMPGEDKGQN-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-{[4-(trifluoromethoxy)phenyl]methyl}propanamide
• IUPAC传统名: 3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-N-{[4-(trifluoromethoxy)phenyl]methyl}propanamide
• 别名: 3-[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethoxy)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.2153635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4496584
• LogD (pH = 7.4): 2.449658
• Log P: 2.4496584
• 摩尔折射率: 98.0407 cm^3
• 极化性: 33.70308 Å^3
• 极化表面积: 103.28 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: 7
• 质子供体: 1
• Log P: 0.95
• LOG S: -4.89
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 7