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

• ChemBase编号: 182355
• 分子式: C24H22O6
• 平均质量: 406.42788
• 单一同位素质量: 406.14163842
• SMILES: c12oc(=O)cc(c1ccc(c2)OCCCCOc1cc2oc(=O)cc(c2cc1)C)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)OCCCCOc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C24H22O6/c1-15-11-23(25)29-21-13-17(5-7-19(15)21)27-9-3-4-10-28-18-6-8-20-16(2)12-24(26)30-22(20)14-18/h5-8,11-14H,3-4,9-10H2,1-2H3
• InChIKey: XSFWAVOPRGUHCE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238265
• PubChem CID: 1753598

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2559633
• LogD (pH = 7.4): 4.2559633
• Log P: 4.2559633
• 摩尔折射率: 112.1286 cm^3
• 极化性: 43.068066 Å^3
• 极化表面积: 71.06 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: Rare Derivatives of Natural Compounds