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

• ChemBase编号: 434392
• 分子式: C17H20F3N3O3
• 平均质量: 371.3542096
• 单一同位素质量: 371.14567618
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H20F3N3O3/c1-23(8-9-25-2)16(24)7-6-14-21-22-15(26-14)11-12-4-3-5-13(10-12)17(18,19)20/h3-5,10H,6-9,11H2,1-2H3
• InChIKey: CZYWCUUXULSUQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3313
• LogD (pH = 7.4): 1.3313
• Log P: 1.3313
• 摩尔折射率: 90.113 cm^3
• 极化性: 32.822845 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 0.51
• LOG S: -3.86
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7