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

• ChemBase编号: 471886
• 分子式: C18H22F3N3O3
• 平均质量: 385.3807896
• 单一同位素质量: 385.16132624
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C18H22F3N3O3/c1-12(2)24(8-9-25)17(26)7-6-15-22-23-16(27-15)11-13-4-3-5-14(10-13)18(19,20)21/h3-5,10,12,25H,6-9,11H2,1-2H3
• InChIKey: XIOGZPJTHQRORJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4615564
• LogD (pH = 7.4): 1.4615566
• Log P: 1.4615566
• 摩尔折射率: 94.5292 cm^3
• 极化性: 34.566906 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -4.66
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7