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

• ChemBase编号: 644047
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2/c17-16(18,19)11-3-1-2-10(8-11)9-15-22-21-14(24-15)7-6-13(23)20-12-4-5-12/h1-3,8,12H,4-7,9H2,(H,20,23)
• InChIKey: CIMCODANGDAXPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.649274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6201639
• LogD (pH = 7.4): 1.620164
• Log P: 1.620164
• 摩尔折射率: 81.384 cm^3
• 极化性: 29.550713 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -4.98
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6