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

• ChemBase编号: 471267
• 分子式: C22H22F3N3O3
• 平均质量: 433.4235896
• 单一同位素质量: 433.16132624
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: O=C(N(CC(c1ccccc1)O)C)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N3O3/c1-28(14-18(29)16-7-3-2-4-8-16)21(30)11-10-19-26-27-20(31-19)13-15-6-5-9-17(12-15)22(23,24)25/h2-9,12,18,29H,10-11,13-14H2,1H3
• InChIKey: ARDLAHZBIVYOJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.093178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4724138
• LogD (pH = 7.4): 2.4724135
• Log P: 2.4724138
• 摩尔折射率: 109.6446 cm^3
• 极化性: 40.36641 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -5.88
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 8