2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dihydroxy-3-methylphenyl)ethan-1-one

• ChemBase编号: 185257
• 分子式: C18H18O5
• 平均质量: 314.33252
• 单一同位素质量: 314.11542368
• SMILES: c1(c(c(c(cc1)O)C)O)C(=O)Cc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(c1ccc(c(c1O)C)O)Cc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H18O5/c1-11-14(19)5-4-13(18(11)21)15(20)9-12-3-6-16-17(10-12)23-8-2-7-22-16/h3-6,10,19,21H,2,7-9H2,1H3
• InChIKey: ASQVFGVNEMRQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dihydroxy-3-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dihydroxy-3-methylphenyl)ethanone

登记号

• PubChem SID: 164241167
• PubChem CID: 728451

理论计算性质

• Acid pKa: 8.300155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.493933
• LogD (pH = 7.4): 3.4434795
• Log P: 3.4946163
• 摩尔折射率: 86.0085 cm^3
• 极化性: 32.79496 Å^3
• 极化表面积: 75.99 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: Derivatives & analogs of Natural Compounds