3-{[(6-hydroxy-7-methyl-2-oxo-2H-chromen-4-yl)methyl](methyl)amino}propanenitrile

• ChemBase编号: 206276
• 分子式: C15H16N2O3
• 平均质量: 272.29914
• 单一同位素质量: 272.11609238
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN(CCC#N)C
• Canonical SMILES: N#CCCN(Cc1cc(=O)oc2c1cc(O)c(c2)C)C
• InChI: InChI=1S/C15H16N2O3/c1-10-6-14-12(8-13(10)18)11(7-15(19)20-14)9-17(2)5-3-4-16/h6-8,18H,3,5,9H2,1-2H3
• InChIKey: FGQMQKCFBUGKOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(6-hydroxy-7-methyl-2-oxo-2H-chromen-4-yl)methyl](methyl)amino}propanenitrile
• IUPAC传统名: 3-{[(6-hydroxy-7-methyl-2-oxochromen-4-yl)methyl](methyl)amino}propanenitrile

登记号

• PubChem SID: 164262186
• PubChem CID: 1807317

理论计算性质

• Acid pKa: 9.711188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0141526
• LogD (pH = 7.4): 1.4805319
• Log P: 1.4935306
• 摩尔折射率: 76.1175 cm^3
• 极化性: 28.650534 Å^3
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds