8-(7-methyl-4-oxo-4H-chromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid

• ChemBase编号: 183982
• 分子式: C19H14O6
• 平均质量: 338.31086
• 单一同位素质量: 338.07903817
• SMILES: c1(c2c3c(cc(c2)C(=O)O)COCO3)cc(=O)c2c(o1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(cc2=O)c1cc(cc2c1OCOC2)C(=O)O
• InChI: InChI=1S/C19H14O6/c1-10-2-3-13-15(20)7-17(25-16(13)4-10)14-6-11(19(21)22)5-12-8-23-9-24-18(12)14/h2-7H,8-9H2,1H3,(H,21,22)
• InChIKey: XFYAPNAMMCBSLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(7-methyl-4-oxo-4H-chromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid
• IUPAC传统名: 8-(7-methyl-4-oxochromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid

登记号

• PubChem SID: 164239892
• PubChem CID: 740758

理论计算性质

• Acid pKa: 4.160288
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4387319
• LogD (pH = 7.4): -0.26500925
• Log P: 2.795071
• 摩尔折射率: 90.1394 cm^3
• 极化性: 33.717983 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds