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

• ChemBase编号: 388697
• 分子式: C20H16FN5O2
• 平均质量: 377.3717432
• 单一同位素质量: 377.128803
• SMILES: n1c(noc1c1cnc(NCC(c2cnccc2)O)cc1)c1c(F)cccc1
• Canonical SMILES: OC(c1cccnc1)CNc1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C20H16FN5O2/c21-16-6-2-1-5-15(16)19-25-20(28-26-19)14-7-8-18(23-11-14)24-12-17(27)13-4-3-9-22-10-13/h1-11,17,27H,12H2,(H,23,24)
• InChIKey: CHWPXERELUGNQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)-1-(pyridin-3-yl)ethan-1-ol
• IUPAC传统名: 2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)-1-(pyridin-3-yl)ethanol
• 别名: 2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)-1-pyridin-3-ylethanol

理论计算性质

JChem

• LogD (pH = 5.5): 2.9834037
• LogD (pH = 7.4): 3.1548736
• Log P: 3.1573493
• 摩尔折射率: 124.1718 cm^3
• 极化性: 38.90082 Å^3
• 极化表面积: 96.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.852709
• 质子受体: 6
• 质子供体: 2

Provided by Chembridge

• Log P: 2.95
• LOG S: -3.17
• 极化表面积: 96.96 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2