2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol

• ChemBase编号: 183325
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: c1(c(c2cc3c(OCCO3)cc2)c([nH]n1)C)c1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)c1n[nH]c(c1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H18N2O4/c1-11-18(12-3-6-16-17(9-12)25-8-7-24-16)19(21-20-11)14-5-4-13(23-2)10-15(14)22/h3-6,9-10,22H,7-8H2,1-2H3,(H,20,21)
• InChIKey: ZPVYCUMXKPNGPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol
• IUPAC传统名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol

登记号

• PubChem SID: 164239235
• PubChem CID: 5420857

理论计算性质

• Acid pKa: 8.447838
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2085462
• LogD (pH = 7.4): 3.1722107
• Log P: 3.2091882
• 摩尔折射率: 94.197 cm^3
• 极化性: 38.23527 Å^3
• 极化表面积: 76.6 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