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

• ChemBase编号: 182226
• 分子式: C20H22O5
• 平均质量: 342.38568
• 单一同位素质量: 342.1467238
• SMILES: c1(C(=O)Cc2cc3c(OCCO3)cc2)c(cc(c(c1)CCC)OC)O
• Canonical SMILES: CCCc1cc(C(=O)Cc2ccc3c(c2)OCCO3)c(cc1OC)O
• InChI: InChI=1S/C20H22O5/c1-3-4-14-11-15(17(22)12-19(14)23-2)16(21)9-13-5-6-18-20(10-13)25-8-7-24-18/h5-6,10-12,22H,3-4,7-9H2,1-2H3
• InChIKey: GCBJLQIUEIBROE-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-4-methoxy-5-propylphenyl)ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-4-methoxy-5-propylphenyl)ethanone

登记号

• PubChem SID: 164238136
• PubChem CID: 764009

理论计算性质

• Acid pKa: 10.39793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.469682
• LogD (pH = 7.4): 4.469255
• Log P: 4.469688
• 摩尔折射率: 94.8274 cm^3
• 极化性: 36.538418 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 6
• 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