2-(2H-1,3-benzodioxol-5-yl)-1-(5-ethyl-2-hydroxy-4-methoxyphenyl)ethan-1-one

• ChemBase编号: 180975
• 分子式: C18H18O5
• 平均质量: 314.33252
• 单一同位素质量: 314.11542368
• SMILES: c1(C(=O)Cc2cc3c(OCO3)cc2)c(cc(c(c1)CC)OC)O
• Canonical SMILES: COc1cc(O)c(cc1CC)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18O5/c1-3-12-8-13(15(20)9-17(12)21-2)14(19)6-11-4-5-16-18(7-11)23-10-22-16/h4-5,7-9,20H,3,6,10H2,1-2H3
• InChIKey: DWPRZCXHMUDAIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-(5-ethyl-2-hydroxy-4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-(5-ethyl-2-hydroxy-4-methoxyphenyl)ethanone

登记号

• PubChem SID: 164236885
• PubChem CID: 601744

理论计算性质

• Acid pKa: 10.408537
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.135215
• LogD (pH = 7.4): 4.1347976
• Log P: 4.13522
• 摩尔折射率: 85.0359 cm^3
• 极化性: 32.860367 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 5
• 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