3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl 2-methoxybenzoate

• ChemBase编号: 193822
• 分子式: C28H24O7
• 平均质量: 472.48596
• 单一同位素质量: 472.15220311
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1c(OC)cccc1)c(c2)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)c1ccccc1OC)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C28H24O7/c1-4-17-13-20-24(15-23(17)35-28(30)19-7-5-6-8-21(19)31-3)34-16(2)26(27(20)29)18-9-10-22-25(14-18)33-12-11-32-22/h5-10,13-15H,4,11-12H2,1-3H3
• InChIKey: ZUEVDQYXWHOEJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl 2-methoxybenzoate
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl 2-methoxybenzoate

登记号

• PubChem SID: 164249732
• PubChem CID: 1427642

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.514528
• LogD (pH = 7.4): 5.514528
• Log P: 5.514528
• 摩尔折射率: 130.425 cm^3
• 极化性: 49.701366 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds