N-(5-fluoro-2-methylphenyl)-2-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}acetamide

• ChemBase编号: 851654
• 分子式: C16H14FN3O2
• 平均质量: 299.2996632
• 单一同位素质量: 299.10700492
• SMILES: N1(C(=O)c2c(C1)nccc2)CC(=O)Nc1cc(ccc1C)F
• Canonical SMILES: O=C(CN1Cc2c(C1=O)cccn2)Nc1cc(F)ccc1C
• InChI: InChI=1S/C16H14FN3O2/c1-10-4-5-11(17)7-13(10)19-15(21)9-20-8-14-12(16(20)22)3-2-6-18-14/h2-7H,8-9H2,1H3,(H,19,21)
• InChIKey: FEYLJXNLKHYZSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoro-2-methylphenyl)-2-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}acetamide
• IUPAC传统名: N-(5-fluoro-2-methylphenyl)-2-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}acetamide
• 别名: N-(5-fluoro-2-methylphenyl)-2-(5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.999727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4540905
• LogD (pH = 7.4): 1.4546652
• Log P: 1.4546735
• 摩尔折射率: 80.4248 cm^3
• 极化性: 29.328161 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.4
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3