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

• ChemBase编号: 822987
• 分子式: C17H14F4N4O3
• 平均质量: 398.3116728
• 单一同位素质量: 398.10020321
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)NCc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: O=C(CCc1nnc(o1)c1noc(c1)C)NCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H14F4N4O3/c1-9-4-13(25-28-9)16-24-23-15(27-16)3-2-14(26)22-8-10-5-11(17(19,20)21)7-12(18)6-10/h4-7H,2-3,8H2,1H3,(H,22,26)
• InChIKey: GSPIRUPDIQZUGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.727982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0390973
• LogD (pH = 7.4): 2.0390954
• Log P: 2.0390973
• 摩尔折射率: 101.1605 cm^3
• 极化性: 32.77402 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -5.58
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6