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

• ChemBase编号: 560866
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NC(C1CC1)C
• Canonical SMILES: O=C(NC(C1CC1)C)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O2/c1-11(13-5-6-13)22-15(25)7-8-16-23-24-17(26-16)10-12-3-2-4-14(9-12)18(19,20)21/h2-4,9,11,13H,5-8,10H2,1H3,(H,22,25)
• InChIKey: DKYNBFMDHMEDSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.842016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3517516
• LogD (pH = 7.4): 2.3517518
• Log P: 2.3517518
• 摩尔折射率: 90.5336 cm^3
• 极化性: 33.1714 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 1.09
• LOG S: -5.48
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7