2-{methyl[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amino}-1-phenylethan-1-ol

• ChemBase编号: 330694
• 分子式: C20H20F3N3O2
• 平均质量: 391.3869096
• 单一同位素质量: 391.15076156
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(CC(c1ccccc1)O)C
• Canonical SMILES: CN(CC(c1ccccc1)O)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H20F3N3O2/c1-26(12-17(27)15-7-3-2-4-8-15)13-19-24-18(25-28-19)11-14-6-5-9-16(10-14)20(21,22)23/h2-10,17,27H,11-13H2,1H3
• InChIKey: GBBBQTOYDURCKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amino}-1-phenylethan-1-ol
• IUPAC传统名: 2-{methyl[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amino}-1-phenylethanol
• 别名: 2-[methyl({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.111321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9479275
• LogD (pH = 7.4): 4.102247
• Log P: 4.1830506
• 摩尔折射率: 100.4389 cm^3
• 极化性: 36.94189 Å^3
• 极化表面积: 62.39 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: 1
• Log P: 3.1
• LOG S: -4.24
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7