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

• ChemBase编号: 656867
• 分子式: C19H24F3N3O3
• 平均质量: 399.4073696
• 单一同位素质量: 399.1769763
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCCCOC(C)C
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)NCCCOC(C)C
• InChI: InChI=1S/C19H24F3N3O3/c1-13(2)27-10-4-9-23-16(26)7-8-17-24-25-18(28-17)12-14-5-3-6-15(11-14)19(20,21)22/h3,5-6,11,13H,4,7-10,12H2,1-2H3,(H,23,26)
• InChIKey: YCSQFKCUIGFOPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.069959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9409666
• LogD (pH = 7.4): 1.9409667
• Log P: 1.9409667
• 摩尔折射率: 99.2491 cm^3
• 极化性: 36.4462 Å^3
• 极化表面积: 77.25 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: 1.2
• LOG S: -5.86
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 9