3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide

• ChemBase编号: 335043
• 分子式: C18H17F3N4O3
• 平均质量: 394.3477896
• 单一同位素质量: 394.12527508
• SMILES: c1(c2nnc(o2)CCC(=O)NC(C(F)(F)F)c2cnccc2)c(oc(c1)C)C
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C18H17F3N4O3/c1-10-8-13(11(2)27-10)17-25-24-15(28-17)6-5-14(26)23-16(18(19,20)21)12-4-3-7-22-9-12/h3-4,7-9,16H,5-6H2,1-2H3,(H,23,26)
• InChIKey: XCVVMSNVLMGTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.812786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3438725
• LogD (pH = 7.4): 1.389713
• Log P: 1.4051489
• 摩尔折射率: 104.5269 cm^3
• 极化性: 34.652515 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: 0.66
• LOG S: -5.31
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6