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

• ChemBase编号: 349965
• 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)NC(Cc1ncccc1)C
• Canonical SMILES: CC(Cc1ccccn1)NC(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H21F3N4O2/c1-14(11-17-7-2-3-10-25-17)26-18(29)8-9-19-27-28-20(30-19)13-15-5-4-6-16(12-15)21(22,23)24/h2-7,10,12,14H,8-9,11,13H2,1H3,(H,26,29)
• InChIKey: HLRNSDUYZHORLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.726368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3531797
• LogD (pH = 7.4): 2.395885
• Log P: 2.3964598
• 摩尔折射率: 105.2245 cm^3
• 极化性: 38.85042 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -5.99
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8