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

• ChemBase编号: 719464
• 分子式: C18H22F3N3O2
• 平均质量: 369.3813896
• 单一同位素质量: 369.16641162
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C18H22F3N3O2/c1-12(2)11-24(3)17(25)8-7-15-22-23-16(26-15)10-13-5-4-6-14(9-13)18(19,20)21/h4-6,9,12H,7-8,10-11H2,1-3H3
• InChIKey: LKTIZWQYJMSPPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-methylpropyl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
• IUPAC传统名: N-methyl-N-(2-methylpropyl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
• 别名: N-isobutyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6225786
• LogD (pH = 7.4): 2.6225789
• Log P: 2.6225789
• 摩尔折射率: 92.8137 cm^3
• 极化性: 33.870914 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -5.07
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6