2-{4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxy}acetic acid

• ChemBase编号: 184227
• 分子式: C22H22N2O6
• 平均质量: 410.41988
• 单一同位素质量: 410.14778643
• SMILES: c1(c(c2cc3c(OCCO3)cc2)c([nH]n1)C)c1c(cc(c(c1)CC)OCC(=O)O)O
• Canonical SMILES: CCc1cc(c(cc1OCC(=O)O)O)c1n[nH]c(c1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H22N2O6/c1-3-13-8-15(16(25)10-18(13)30-11-20(26)27)22-21(12(2)23-24-22)14-4-5-17-19(9-14)29-7-6-28-17/h4-5,8-10,25H,3,6-7,11H2,1-2H3,(H,23,24)(H,26,27)
• InChIKey: KXXOTNJWCWBKIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxy}acetic acid
• IUPAC传统名: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxyacetic acid

登记号

• PubChem SID: 164240137
• PubChem CID: 16395920

理论计算性质

• Acid pKa: 3.7303073
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.8648347
• LogD (pH = 7.4): 0.3319018
• Log P: 3.5222247
• 摩尔折射率: 109.9238 cm^3
• 极化性: 44.18009 Å^3
• 极化表面积: 113.9 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: Rare Derivatives of Natural Compounds