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

• ChemBase编号: 184500
• 分子式: C23H24N2O6
• 平均质量: 424.44646
• 单一同位素质量: 424.1634365
• SMILES: c1(c(c2cc3c(OCCO3)cc2)c([nH]n1)C)c1c(cc(c(c1)CCC)OCC(=O)O)O
• Canonical SMILES: CCCc1cc(c(cc1OCC(=O)O)O)c1n[nH]c(c1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C23H24N2O6/c1-3-4-14-9-16(17(26)11-19(14)31-12-21(27)28)23-22(13(2)24-25-23)15-5-6-18-20(10-15)30-8-7-29-18/h5-6,9-11,26H,3-4,7-8,12H2,1-2H3,(H,24,25)(H,27,28)
• InChIKey: PTZAWHDSFJGRSE-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]-5-hydroxy-2-propylphenoxy}acetic acid
• IUPAC传统名: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-5-hydroxy-2-propylphenoxyacetic acid

登记号

• PubChem SID: 164240410
• PubChem CID: 6352271

理论计算性质

• Acid pKa: 3.7971673
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.375569
• LogD (pH = 7.4): 0.8057429
• Log P: 3.9772892
• 摩尔折射率: 114.5248 cm^3
• 极化性: 46.020832 Å^3
• 极化表面积: 113.9 Å^2
• 可自由旋转的化学键: 7
• 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