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

• ChemBase编号: 184470
• 分子式: C24H24O7
• 平均质量: 424.44316
• 单一同位素质量: 424.15220311
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)OCC(=O)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OCC(=O)OC)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C24H24O7/c1-4-5-15-10-17-20(12-19(15)30-13-22(25)27-3)31-14(2)23(24(17)26)16-6-7-18-21(11-16)29-9-8-28-18/h6-7,10-12H,4-5,8-9,13H2,1-3H3
• InChIKey: YMFXLZBHNJFRFN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240380
• PubChem CID: 1535656

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9215384
• LogD (pH = 7.4): 3.9215384
• Log P: 3.9215384
• 摩尔折射率: 114.0768 cm^3
• 极化性: 43.858932 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 7
• 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