2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-ethyl-2-hydroxy-4-methoxyphenyl)ethan-1-one

• ChemBase编号: 181924
• 分子式: C19H20O5
• 平均质量: 328.3591
• 单一同位素质量: 328.13107374
• SMILES: c1(C(=O)Cc2cc3c(OCCO3)cc2)c(cc(c(c1)CC)OC)O
• Canonical SMILES: COc1cc(O)c(cc1CC)C(=O)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H20O5/c1-3-13-10-14(16(21)11-18(13)22-2)15(20)8-12-4-5-17-19(9-12)24-7-6-23-17/h4-5,9-11,21H,3,6-8H2,1-2H3
• InChIKey: KBMSICIHRRAZQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-ethyl-2-hydroxy-4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-ethyl-2-hydroxy-4-methoxyphenyl)ethanone

登记号

• PubChem SID: 164237834
• PubChem CID: 3758794

理论计算性质

• Acid pKa: 10.408539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.025114
• LogD (pH = 7.4): 4.024697
• Log P: 4.0251193
• 摩尔折射率: 90.2264 cm^3
• 极化性: 34.700336 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: Rare Derivatives of Natural Compounds