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

• ChemBase编号: 674082
• 分子式: C15H12N4O2S
• 平均质量: 312.34638
• 单一同位素质量: 312.06809664
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1nc(on1)Cc1sccc1
• Canonical SMILES: O=C1N(Cc2noc(n2)Cc2cccs2)Cc2c1cccn2
• InChI: InChI=1S/C15H12N4O2S/c20-15-11-4-1-5-16-12(11)8-19(15)9-13-17-14(21-18-13)7-10-3-2-6-22-10/h1-6H,7-9H2
• InChIKey: KZOGXUXOMDGXGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.956625
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8462684
• LogD (pH = 7.4): 1.846848
• Log P: 1.8468555
• 摩尔折射率: 81.5972 cm^3
• 极化性: 30.012428 Å^3
• 极化表面积: 72.12 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: 0.66
• LOG S: -2.04
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4