3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide

• ChemBase编号: 330701
• 分子式: C22H23F3N4O2
• 平均质量: 432.4388296
• 单一同位素质量: 432.17731066
• SMILES: n1nc(oc1CCC(=O)NC(C(F)(F)F)c1cnccc1)CCCCc1ccccc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C22H23F3N4O2/c23-22(24,25)21(17-10-6-14-26-15-17)27-18(30)12-13-20-29-28-19(31-20)11-5-4-9-16-7-2-1-3-8-16/h1-3,6-8,10,14-15,21H,4-5,9,11-13H2,(H,27,30)
• InChIKey: PCEODICVYKPFKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.778696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0708227
• LogD (pH = 7.4): 3.115515
• Log P: 3.132121
• 摩尔折射率: 109.5781 cm^3
• 极化性: 40.616573 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -6.44
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 10