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

• ChemBase编号: 181981
• 分子式: C22H20O7
• 平均质量: 396.39
• 单一同位素质量: 396.12090298
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OCC(=O)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OCC(=O)O)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H20O7/c1-3-13-8-15-18(10-17(13)28-11-20(23)24)29-12(2)21(22(15)25)14-4-5-16-19(9-14)27-7-6-26-16/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,23,24)
• InChIKey: CKDRSRIVEGWMFI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237891
• PubChem CID: 984102

理论计算性质

• Acid pKa: 3.2386143
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0901337
• LogD (pH = 7.4): -0.10732151
• Log P: 3.3310757
• 摩尔折射率: 104.7067 cm^3
• 极化性: 39.94411 Å^3
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 5
• 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