2-[(2-hydroxyethyl)(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]ethan-1-ol

• ChemBase编号: 758705
• 分子式: C18H17F3N4O3
• 平均质量: 394.3477896
• 单一同位素质量: 394.12527508
• SMILES: n1c(noc1c1cnc(N(CCO)CCO)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCCN(c1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F)CCO
• InChI: InChI=1S/C18H17F3N4O3/c19-18(20,21)14-3-1-2-12(10-14)16-23-17(28-24-16)13-4-5-15(22-11-13)25(6-8-26)7-9-27/h1-5,10-11,26-27H,6-9H2
• InChIKey: PSAXEHOIIWKNAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-hydroxyethyl)(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(2-hydroxyethyl)(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]ethanol
• 别名: 2,2'-[(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}-2-pyridinyl)imino]diethanol

理论计算性质

JChem

• Acid pKa: 15.275426
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2133625
• LogD (pH = 7.4): 3.2887099
• Log P: 3.289765
• 摩尔折射率: 118.3303 cm^3
• 极化性: 35.96753 Å^3
• 极化表面积: 95.51 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: 6
• 质子供体: 2
• Log P: 2.46
• LOG S: -4.76
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 7