2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetic acid

• ChemBase编号: 185004
• 分子式: C19H14O8
• 平均质量: 370.30966
• 单一同位素质量: 370.06886741
• SMILES: c1(=O)c2c(occ1c1cc3c(OCCO3)cc1)cc(cc2O)OCC(=O)O
• Canonical SMILES: OC(=O)COc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H14O8/c20-13-6-11(26-9-17(21)22)7-16-18(13)19(23)12(8-27-16)10-1-2-14-15(5-10)25-4-3-24-14/h1-2,5-8,20H,3-4,9H2,(H,21,22)
• InChIKey: YLPRMPHWVXULJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetic acid
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxy}acetic acid

登记号

• PubChem SID: 164240914
• PubChem CID: 6079256

理论计算性质

• Acid pKa: 2.7034247
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.20651329
• LogD (pH = 7.4): -1.0141847
• Log P: 2.5174477
• 摩尔折射率: 91.2263 cm^3
• 极化性: 35.182983 Å^3
• 极化表面积: 111.52 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