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

• ChemBase编号: 182706
• 分子式: C21H20N2O6
• 平均质量: 396.3933
• 单一同位素质量: 396.13213637
• SMILES: c1(c(c2cc3c(OCCO3)cc2)c[nH]n1)c1c(cc(c(c1)CC)OCC(=O)O)O
• Canonical SMILES: CCc1cc(c(cc1OCC(=O)O)O)c1n[nH]cc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H20N2O6/c1-2-12-7-14(16(24)9-18(12)29-11-20(25)26)21-15(10-22-23-21)13-3-4-17-19(8-13)28-6-5-27-17/h3-4,7-10,24H,2,5-6,11H2,1H3,(H,22,23)(H,25,26)
• InChIKey: OWUNNUOISNKWGP-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)-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxy}acetic acid
• IUPAC传统名: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxyacetic acid

登记号

• PubChem SID: 164238616
• PubChem CID: 6351280

理论计算性质

• Acid pKa: 3.7265863
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.6685759
• LogD (pH = 7.4): 0.13358602
• Log P: 3.4456003
• 摩尔折射率: 104.7741 cm^3
• 极化性: 42.41928 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