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

• ChemBase编号: 541814
• 分子式: C21H21F3N4O2
• 平均质量: 418.4122496
• 单一同位素质量: 418.16166059
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H21F3N4O2/c1-2-14-6-7-17(25-12-14)13-26-18(29)8-9-19-27-28-20(30-19)11-15-4-3-5-16(10-15)21(22,23)24/h3-7,10,12H,2,8-9,11,13H2,1H3,(H,26,29)
• InChIKey: NTBLMQBEPZACPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 105.7485 cm^3
• 极化性: 38.776997 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.625225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6512368
• LogD (pH = 7.4): 2.700198
• Log P: 2.7008622

Provided by Chembridge

• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -6.31