2-({5-cyano-3,3,8-trimethyl-1H,3H,4H-pyrano[3,4-c]pyridin-6-yl}oxy)acetic acid

• ChemBase编号: 219865
• 分子式: C14H16N2O4
• 平均质量: 276.28784
• 单一同位素质量: 276.111007
• SMILES: c1(c2c(c(nc1OCC(=O)O)C)COC(C2)(C)C)C#N
• Canonical SMILES: N#Cc1c(OCC(=O)O)nc(c2c1CC(C)(C)OC2)C
• InChI: InChI=1S/C14H16N2O4/c1-8-11-6-20-14(2,3)4-9(11)10(5-15)13(16-8)19-7-12(17)18/h4,6-7H2,1-3H3,(H,17,18)
• InChIKey: POZIAXFEGKDHQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-cyano-3,3,8-trimethyl-1H,3H,4H-pyrano[3,4-c]pyridin-6-yl}oxy)acetic acid
• IUPAC传统名: ({5-cyano-3,3,8-trimethyl-1H,4H-pyrano[3,4-c]pyridin-6-yl}oxy)acetic acid

登记号

• PubChem SID: 164275775
• PubChem CID: 1402037

理论计算性质

• Acid pKa: 1.8849919
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0107346
• LogD (pH = 7.4): -2.2546477
• Log P: 1.1265718
• 摩尔折射率: 71.0092 cm^3
• 极化性: 27.0711 Å^3
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 3
• 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