7-hydroxy-8-methyl-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase编号: 202533
• 分子式: C19H12O5
• 平均质量: 320.29558
• 单一同位素质量: 320.06847348
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)c(c(cc2)O)C
• Canonical SMILES: O=c1cc(c2cc3ccccc3oc2=O)c2c(o1)c(C)c(cc2)O
• InChI: InChI=1S/C19H12O5/c1-10-15(20)7-6-12-13(9-17(21)24-18(10)12)14-8-11-4-2-3-5-16(11)23-19(14)22/h2-9,20H,1H3
• InChIKey: PUBFIXICANPISG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-8-methyl-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-8-methyl-4-(2-oxochromen-3-yl)chromen-2-one

登记号

• PubChem SID: 164258443
• PubChem CID: 5574118

理论计算性质

• Acid pKa: 8.062118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1174757
• LogD (pH = 7.4): 3.033682
• Log P: 3.118657
• 摩尔折射率: 87.7542 cm^3
• 极化性: 33.039032 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 1
• 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