1-(5-ethyl-2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethan-1-one

• ChemBase编号: 183717
• 分子式: C17H18O4
• 平均质量: 286.32242
• 单一同位素质量: 286.12050906
• SMILES: c1(C(=O)Cc2ccc(cc2)OC)c(cc(c(c1)CC)O)O
• Canonical SMILES: CCc1cc(C(=O)Cc2ccc(cc2)OC)c(cc1O)O
• InChI: InChI=1S/C17H18O4/c1-3-12-9-14(17(20)10-15(12)18)16(19)8-11-4-6-13(21-2)7-5-11/h4-7,9-10,18,20H,3,8H2,1-2H3
• InChIKey: GWWHYRTVXNSDII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-(5-ethyl-2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone

登记号

• PubChem SID: 164239627
• PubChem CID: 764005

理论计算性质

• Acid pKa: 8.125829
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2074013
• LogD (pH = 7.4): 4.134131
• Log P: 4.208421
• 摩尔折射率: 81.2499 cm^3
• 极化性: 30.987112 Å^3
• 极化表面积: 66.76 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: Rare Derivatives of Natural Compounds