4-(3-chloro-4-hydroxyphenyl)-7-methyl-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione

• ChemBase编号: 227680
• 分子式: C15H12ClNO4
• 平均质量: 305.71308
• 单一同位素质量: 305.04548555
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1cc(c(cc1)O)Cl
• Canonical SMILES: O=C1Oc2cc(C)[nH]c(=O)c2C(C1)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C15H12ClNO4/c1-7-4-12-14(15(20)17-7)9(6-13(19)21-12)8-2-3-11(18)10(16)5-8/h2-5,9,18H,6H2,1H3,(H,17,20)
• InChIKey: HEURQCDPYGHEMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-4-hydroxyphenyl)-7-methyl-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione
• IUPAC传统名: 4-(3-chloro-4-hydroxyphenyl)-7-methyl-3H,4H,6H-pyrano[3,2-c]pyridine-2,5-dione

登记号

• PubChem SID: 164283590
• PubChem CID: 71754803

理论计算性质

• Acid pKa: 7.932278
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6382506
• LogD (pH = 7.4): 1.5289282
• Log P: 1.6398416
• 摩尔折射率: 78.9183 cm^3
• 极化性: 29.497654 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 1
• 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