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

• ChemBase编号: 567270
• 分子式: C20H24F3N3O3
• 平均质量: 411.4180696
• 单一同位素质量: 411.1769763
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)NCC1(O)CCCCC1
• InChI: InChI=1S/C20H24F3N3O3/c21-20(22,23)15-6-4-5-14(11-15)12-18-26-25-17(29-18)8-7-16(27)24-13-19(28)9-2-1-3-10-19/h4-6,11,28H,1-3,7-10,12-13H2,(H,24,27)
• InChIKey: WPUBIQDYFVEBMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.292582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1875367
• LogD (pH = 7.4): 2.1875367
• Log P: 2.1875367
• 摩尔折射率: 101.3689 cm^3
• 极化性: 37.494534 Å^3
• 极化表面积: 88.25 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: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -5.92
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 7