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

• ChemBase编号: 383576
• 分子式: C20H24F3N3O3
• 平均质量: 411.4180696
• 单一同位素质量: 411.1769763
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O3/c1-19(2)12-15(8-9-28-19)24-16(27)6-7-17-25-26-18(29-17)11-13-4-3-5-14(10-13)20(21,22)23/h3-5,10,15H,6-9,11-12H2,1-2H3,(H,24,27)
• InChIKey: NPBVZYYVDQCWDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.922884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8129371
• LogD (pH = 7.4): 1.8129373
• Log P: 1.8129373
• 摩尔折射率: 101.7053 cm^3
• 极化性: 37.561226 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -5.95
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6