4-methyl-7-{3-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propoxy}-2H-chromen-2-one

• ChemBase编号: 183144
• 分子式: C23H20O6
• 平均质量: 392.4013
• 单一同位素质量: 392.12598836
• SMILES: c12oc(=O)cc(c1ccc(c2)OCCCOc1cc2oc(=O)cc(c2cc1)C)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)OCCCOc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H20O6/c1-14-10-22(24)28-20-12-16(4-6-18(14)20)26-8-3-9-27-17-5-7-19-15(2)11-23(25)29-21(19)13-17/h4-7,10-13H,3,8-9H2,1-2H3
• InChIKey: HWDOSUKXDDAFDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-{3-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propoxy}-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-{3-[(4-methyl-2-oxochromen-7-yl)oxy]propoxy}chromen-2-one

登记号

• PubChem SID: 164239054
• PubChem CID: 373055

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7386007
• LogD (pH = 7.4): 3.7386007
• Log P: 3.7386007
• 摩尔折射率: 107.484 cm^3
• 极化性: 41.22947 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 6
• 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