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

• ChemBase编号: 451464
• 分子式: C21H24F3N3O3
• 平均质量: 423.4287696
• 单一同位素质量: 423.1769763
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCC(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(CNC(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)(CC=C)O
• InChI: InChI=1S/C21H24F3N3O3/c1-3-10-20(29,11-4-2)14-25-17(28)8-9-18-26-27-19(30-18)13-15-6-5-7-16(12-15)21(22,23)24/h3-7,12,29H,1-2,8-11,13-14H2,(H,25,28)
• InChIKey: HYAHIFXCOGXYII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.202001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4878552
• LogD (pH = 7.4): 2.4878552
• Log P: 2.4878554
• 摩尔折射率: 107.8603 cm^3
• 极化性: 39.50886 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -5.93
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 11