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

• ChemBase编号: 492533
• 分子式: C21H20F3N3O2
• 平均质量: 403.3976096
• 单一同位素质量: 403.15076156
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)N(Cc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H20F3N3O2/c1-27(14-15-6-3-2-4-7-15)20(28)11-10-18-25-26-19(29-18)13-16-8-5-9-17(12-16)21(22,23)24/h2-9,12H,10-11,13-14H2,1H3
• InChIKey: IPVLOBOTTVPYLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
• IUPAC传统名: N-benzyl-N-methyl-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
• 别名: N-benzyl-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): 3.1027486
• LogD (pH = 7.4): 3.1027486
• Log P: 3.1027486
• 摩尔折射率: 103.6821 cm^3
• 极化性: 37.864937 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: 1.85
• LOG S: -5.83
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7