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

• ChemBase编号: 598680
• 分子式: C21H21F3N4O3
• 平均质量: 434.4116496
• 单一同位素质量: 434.15657521
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)NCCCOc1cccnc1
• InChI: InChI=1S/C21H21F3N4O3/c22-21(23,24)16-5-1-4-15(12-16)13-20-28-27-19(31-20)8-7-18(29)26-10-3-11-30-17-6-2-9-25-14-17/h1-2,4-6,9,12,14H,3,7-8,10-11,13H2,(H,26,29)
• InChIKey: JKOPLWHAVANQLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.709938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5710784
• LogD (pH = 7.4): 1.639964
• Log P: 1.6409364
• 摩尔折射率: 107.4335 cm^3
• 极化性: 39.593857 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -5.8
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 10