3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-hydroxy-8-methyl-4H-chromen-4-one

• ChemBase编号: 185140
• 分子式: C19H16O5
• 平均质量: 324.32734
• 单一同位素质量: 324.09977361
• SMILES: c1(c(=O)c2c(oc1)c(c(cc2)O)C)c1cc2c(OCCCO2)cc1
• Canonical SMILES: Oc1ccc2c(c1C)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C19H16O5/c1-11-15(20)5-4-13-18(21)14(10-24-19(11)13)12-3-6-16-17(9-12)23-8-2-7-22-16/h3-6,9-10,20H,2,7-8H2,1H3
• InChIKey: DUMVNWNVKKMIMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-hydroxy-8-methyl-4H-chromen-4-one
• IUPAC传统名: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-hydroxy-8-methylchromen-4-one

登记号

• PubChem SID: 164241050
• PubChem CID: 5420908

理论计算性质

• Acid pKa: 6.917349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1043215
• LogD (pH = 7.4): 2.5227642
• Log P: 3.1205168
• 摩尔折射率: 88.5851 cm^3
• 极化性: 33.797104 Å^3
• 极化表面积: 64.99 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: Rare Derivatives of Natural Compounds