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

• ChemBase编号: 545154
• 分子式: C16H11ClN4O2
• 平均质量: 326.73714
• 单一同位素质量: 326.05705329
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1nc(no1)c1c(Cl)cccc1
• Canonical SMILES: O=C1N(Cc2onc(n2)c2ccccc2Cl)Cc2c1cccn2
• InChI: InChI=1S/C16H11ClN4O2/c17-12-6-2-1-4-10(12)15-19-14(23-20-15)9-21-8-13-11(16(21)22)5-3-7-18-13/h1-7H,8-9H2
• InChIKey: RAOXEWSYCHTKKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.954795
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5365818
• LogD (pH = 7.4): 2.5371609
• Log P: 2.5371685
• 摩尔折射率: 95.5769 cm^3
• 极化性: 32.124718 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: 1.51
• LOG S: -2.87
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3