6-{1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 731284
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: N1(C(=O)c2c(C1)nccc2)C(c1nc(no1)c1c(C)cccc1)C
• Canonical SMILES: CC(N1Cc2c(C1=O)cccn2)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C18H16N4O2/c1-11-6-3-4-7-13(11)16-20-17(24-21-16)12(2)22-10-15-14(18(22)23)8-5-9-19-15/h3-9,12H,10H2,1-2H3
• InChIKey: QWMONRDGKRYFML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.943182
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9966989
• LogD (pH = 7.4): 2.9972756
• Log P: 2.997283
• 摩尔折射率: 100.3072 cm^3
• 极化性: 33.80299 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: 1.55
• LOG S: -2.86
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3