3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,8-dimethyl-4-oxo-4H-chromen-7-yl acetate

• ChemBase编号: 182294
• 分子式: C22H20O6
• 平均质量: 380.3906
• 单一同位素质量: 380.12598836
• SMILES: c1(c(=O)c2c(oc1C)c(c(OC(=O)C)cc2)C)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1C)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C22H20O6/c1-12-17(28-14(3)23)8-6-16-21(24)20(13(2)27-22(12)16)15-5-7-18-19(11-15)26-10-4-9-25-18/h5-8,11H,4,9-10H2,1-3H3
• InChIKey: CQJGDYZEMIGJCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,8-dimethyl-4-oxo-4H-chromen-7-yl acetate
• IUPAC传统名: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,8-dimethyl-4-oxochromen-7-yl acetate

登记号

• PubChem SID: 164238204
• PubChem CID: 984166

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2334156
• LogD (pH = 7.4): 3.2334156
• Log P: 3.2334156
• 摩尔折射率: 103.5557 cm^3
• 极化性: 39.469364 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 3
• 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