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

• ChemBase编号: 558485
• 分子式: C20H16F3N3O4
• 平均质量: 419.3539496
• 单一同位素质量: 419.10929067
• SMILES: n1c(oc(n1)CCC(=O)NCc1ccc(C(F)(F)F)cc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)C(F)(F)F)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H16F3N3O4/c21-20(22,23)14-4-1-12(2-5-14)10-24-17(27)7-8-18-25-26-19(30-18)13-3-6-15-16(9-13)29-11-28-15/h1-6,9H,7-8,10-11H2,(H,24,27)
• InChIKey: XPYWPOKMHGAWQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.409032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5696716
• LogD (pH = 7.4): 2.5696714
• Log P: 2.5696719
• 摩尔折射率: 110.4913 cm^3
• 极化性: 37.53254 Å^3
• 极化表面积: 86.48 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: 1.79
• LOG S: -5.35
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6