2-{4-[5-(4-methylpyridin-3-yl)-1,2,4-oxadiazol-3-yl]phenyl}ethan-1-ol

• ChemBase编号: 756435
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: n1c(c2c(ccnc2)C)onc1c1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)c1noc(n1)c1cnccc1C
• InChI: InChI=1S/C16H15N3O2/c1-11-6-8-17-10-14(11)16-18-15(19-21-16)13-4-2-12(3-5-13)7-9-20/h2-6,8,10,20H,7,9H2,1H3
• InChIKey: UNYKEEUYCBLYSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.823128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9372444
• LogD (pH = 7.4): 2.9792576
• Log P: 2.9798265
• 摩尔折射率: 101.642 cm^3
• 极化性: 31.086254 Å^3
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.68
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 4