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

• ChemBase编号: 461337
• 分子式: C21H20F3N3O3
• 平均质量: 419.3970096
• 单一同位素质量: 419.14567618
• SMILES: c1(nnc(o1)CCC(=O)NCc1cc(C(F)(F)F)ccc1)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)c1nnc(o1)CCC(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H20F3N3O3/c1-29-19(15-7-3-2-4-8-15)20-27-26-18(30-20)11-10-17(28)25-13-14-6-5-9-16(12-14)21(22,23)24/h2-9,12,19H,10-11,13H2,1H3,(H,25,28)
• InChIKey: LAWRLSWASYBWOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.456506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8070407
• LogD (pH = 7.4): 2.8070402
• Log P: 2.8070407
• 摩尔折射率: 104.8748 cm^3
• 极化性: 38.682602 Å^3
• 极化表面积: 77.25 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: 1.13
• LOG S: -5.94
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7