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

• ChemBase编号: 366652
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N(CCO)C)cc1
• Canonical SMILES: OCCN(c1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C17H17FN4O2/c1-22(8-9-23)16-7-4-13(11-19-16)17-20-15(21-24-17)10-12-2-5-14(18)6-3-12/h2-7,11,23H,8-10H2,1H3
• InChIKey: JGQZDNQCWCDEIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.577179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1265666
• LogD (pH = 7.4): 3.2119243
• Log P: 3.2131345
• 摩尔折射率: 100.2159 cm^3
• 极化性: 33.143745 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.44
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 6