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

• ChemBase编号: 183386
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(c(c2cc3c(OCCO3)cc2)c([nH]n1)C)c1c(cc(c(c1)CC)OC)O
• Canonical SMILES: COc1cc(O)c(cc1CC)c1n[nH]c(c1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H22N2O4/c1-4-13-9-15(16(24)11-18(13)25-3)21-20(12(2)22-23-21)14-5-6-17-19(10-14)27-8-7-26-17/h5-6,9-11,24H,4,7-8H2,1-3H3,(H,22,23)
• InChIKey: RDWVESCBQDRAAN-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]-4-ethyl-5-methoxyphenol
• IUPAC传统名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-methoxyphenol

登记号

• PubChem SID: 164239296
• PubChem CID: 16395698

理论计算性质

• Acid pKa: 8.831565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1668224
• LogD (pH = 7.4): 4.151498
• Log P: 4.167178
• 摩尔折射率: 103.8392 cm^3
• 极化性: 41.8457 Å^3
• 极化表面积: 76.6 Å^2
• 可自由旋转的化学键: 4
• 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