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

• ChemBase编号: 219917
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: c1(c2c(c(nc1OCC(=O)O)C(C)C)COC(C2)(C)C)C#N
• Canonical SMILES: N#Cc1c(OCC(=O)O)nc(c2c1CC(C)(C)OC2)C(C)C
• InChI: InChI=1S/C16H20N2O4/c1-9(2)14-12-7-22-16(3,4)5-10(12)11(6-17)15(18-14)21-8-13(19)20/h9H,5,7-8H2,1-4H3,(H,19,20)
• InChIKey: FTCLVVNHGOSXJM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275827
• PubChem CID: 17571786

理论计算性质

• Acid pKa: 2.0422246
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.681422
• LogD (pH = 7.4): -1.0090356
• Log P: 2.5141485
• 摩尔折射率: 80.2106 cm^3
• 极化性: 30.728123 Å^3
• 极化表面积: 92.44 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