2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1,2-oxazol-5-yl]-5-methoxy-4-propylphenol

• ChemBase编号: 181260
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c1(c(c2cc3c(OCCO3)cc2)c(no1)C)c1c(cc(c(c1)CCC)OC)O
• Canonical SMILES: CCCc1cc(c(cc1OC)O)c1onc(c1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H23NO5/c1-4-5-14-10-16(17(24)12-19(14)25-3)22-21(13(2)23-28-22)15-6-7-18-20(11-15)27-9-8-26-18/h6-7,10-12,24H,4-5,8-9H2,1-3H3
• InChIKey: TZMABIVWHXUBKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1,2-oxazol-5-yl]-5-methoxy-4-propylphenol
• IUPAC传统名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1,2-oxazol-5-yl]-5-methoxy-4-propylphenol

登记号

• PubChem SID: 164237170
• PubChem CID: 16395164

理论计算性质

• Acid pKa: 8.5512295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1376743
• LogD (pH = 7.4): 4.10866
• Log P: 4.1380677
• 摩尔折射率: 105.8861 cm^3
• 极化性: 42.860836 Å^3
• 极化表面积: 73.95 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