3-(4-methoxyphenyl)-5-{1H-pyrrolo[2,3-b]pyridin-1-ylmethyl}-1,2,4-oxadiazole

• ChemBase编号: 459155
• 分子式: C17H14N4O2
• 平均质量: 306.31866
• 单一同位素质量: 306.11167571
• SMILES: n1c(noc1Cn1c2c(cc1)cccn2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)Cn1ccc2c1nccc2
• InChI: InChI=1S/C17H14N4O2/c1-22-14-6-4-12(5-7-14)16-19-15(23-20-16)11-21-10-8-13-3-2-9-18-17(13)21/h2-10H,11H2,1H3
• InChIKey: NIBUGDMPRGKMGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-5-{1H-pyrrolo[2,3-b]pyridin-1-ylmethyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(4-methoxyphenyl)-5-{pyrrolo[2,3-b]pyridin-1-ylmethyl}-1,2,4-oxadiazole
• 别名: 1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2946093
• LogD (pH = 7.4): 3.3197067
• Log P: 3.3200376
• 摩尔折射率: 96.2669 cm^3
• 极化性: 33.228424 Å^3
• 极化表面积: 65.97 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: 0
• Log P: 4.37
• LOG S: -5.17
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4