6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 828613
• 分子式: C16H12N4O2
• 平均质量: 292.29208
• 单一同位素质量: 292.09602564
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C1N(Cc2nnc(o2)c2ccccc2)Cc2c1cccn2
• InChI: InChI=1S/C16H12N4O2/c21-16-12-7-4-8-17-13(12)9-20(16)10-14-18-19-15(22-14)11-5-2-1-3-6-11/h1-8H,9-10H2
• InChIKey: UJFHGGXEGUKJKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.954848
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6895311
• LogD (pH = 7.4): 0.6901071
• Log P: 0.69011456
• 摩尔折射率: 90.7721 cm^3
• 极化性: 30.204744 Å^3
• 极化表面积: 72.12 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: 0
• Log P: -0.01
• LOG S: -2.63
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3