2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-3,4-dimethylphenyl)ethan-1-one

• ChemBase编号: 180925
• 分子式: C18H18O4
• 平均质量: 298.33312
• 单一同位素质量: 298.12050906
• SMILES: c1(c(c(c(cc1)C)C)O)C(=O)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccc(c(c1O)C)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H18O4/c1-11-3-5-14(18(20)12(11)2)15(19)9-13-4-6-16-17(10-13)22-8-7-21-16/h3-6,10,20H,7-9H2,1-2H3
• InChIKey: QGZVETGDJVINJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-3,4-dimethylphenyl)ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-3,4-dimethylphenyl)ethanone

登记号

• PubChem SID: 164236835
• PubChem CID: 927558

理论计算性质

• Acid pKa: 10.578092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2516394
• LogD (pH = 7.4): 4.251357
• Log P: 4.251643
• 摩尔折射率: 84.2034 cm^3
• 极化性: 32.098057 Å^3
• 极化表面积: 55.76 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: Rare Derivatives of Natural Compounds