methyl 7-methoxy-2,4-dimethyl-5-oxo-5H-chromeno[3,4-c]pyridine-1-carboxylate

• ChemBase编号: 182842
• 分子式: C17H15NO5
• 平均质量: 313.3047
• 单一同位素质量: 313.09502259
• SMILES: c12c(c(c(nc2C)C)C(=O)OC)c2c(oc1=O)c(OC)ccc2
• Canonical SMILES: COC(=O)c1c(C)nc(c2c1c1cccc(c1oc2=O)OC)C
• InChI: InChI=1S/C17H15NO5/c1-8-12(16(19)22-4)14-10-6-5-7-11(21-3)15(10)23-17(20)13(14)9(2)18-8/h5-7H,1-4H3
• InChIKey: MHUAAXMOBGDFNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-methoxy-2,4-dimethyl-5-oxo-5H-chromeno[3,4-c]pyridine-1-carboxylate
• IUPAC传统名: methyl 7-methoxy-2,4-dimethyl-5-oxochromeno[3,4-c]pyridine-1-carboxylate

登记号

• PubChem SID: 164238752
• PubChem CID: 928113

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8058814
• LogD (pH = 7.4): 1.8160696
• Log P: 1.8162011
• 摩尔折射率: 82.4537 cm^3
• 极化性: 32.700733 Å^3
• 极化表面积: 74.72 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