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

• ChemBase编号: 419179
• 分子式: C14H13N3O2
• 平均质量: 255.27192
• 单一同位素质量: 255.10077667
• SMILES: n1c(c2n(ccc2)C)onc1c1cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)c1noc(n1)c1cccn1C
• InChI: InChI=1S/C14H13N3O2/c1-17-7-3-6-12(17)14-15-13(16-19-14)11-5-2-4-10(8-11)9-18/h2-8,18H,9H2,1H3
• InChIKey: SKFKEKPNFBNDHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[5-(1-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]phenyl}methanol
• IUPAC传统名: {3-[5-(1-methylpyrrol-2-yl)-1,2,4-oxadiazol-3-yl]phenyl}methanol
• 别名: {3-[5-(1-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.814027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5746028
• LogD (pH = 7.4): 2.5746028
• Log P: 2.5746028
• 摩尔折射率: 93.5357 cm^3
• 极化性: 27.915148 Å^3
• 极化表面积: 64.08 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.76
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 3