{4-[5-(3-chloropyridin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl}methanol

• ChemBase编号: 713757
• 分子式: C14H10ClN3O2
• 平均质量: 287.7011
• 单一同位素质量: 287.04615426
• SMILES: n1c(c2c(Cl)cncc2)onc1c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1noc(n1)c1ccncc1Cl
• InChI: InChI=1S/C14H10ClN3O2/c15-12-7-16-6-5-11(12)14-17-13(18-20-14)10-3-1-9(8-19)2-4-10/h1-7,19H,8H2
• InChIKey: PLDHZWVGHVKDKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[5-(3-chloropyridin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl}methanol
• IUPAC传统名: {4-[5-(3-chloropyridin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl}methanol
• 别名: {4-[5-(3-chloro-4-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.86774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7699006
• LogD (pH = 7.4): 2.7699082
• Log P: 2.7699082
• 摩尔折射率: 96.6506 cm^3
• 极化性: 29.464233 Å^3
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.79
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 3