2-{4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]-3-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 183252
• 分子式: C23H24N2O9
• 平均质量: 472.44466
• 单一同位素质量: 472.14818036
• SMILES: c1(c(c2cc3c(OCCO3)cc2)c[nH]n1)c1c(cc(OC2C(C(C(C(O2)CO)O)O)O)cc1)O
• Canonical SMILES: OCC1OC(Oc2ccc(c(c2)O)c2n[nH]cc2c2ccc3c(c2)OCCO3)C(C(C1O)O)O
• InChI: InChI=1S/C23H24N2O9/c26-10-18-20(28)21(29)22(30)23(34-18)33-12-2-3-13(15(27)8-12)19-14(9-24-25-19)11-1-4-16-17(7-11)32-6-5-31-16/h1-4,7-9,18,20-23,26-30H,5-6,10H2,(H,24,25)
• InChIKey: QBGZOERJUNHHSQ-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]-3-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: 2-{4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]-3-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

登记号

• PubChem SID: 164239162
• PubChem CID: 16395649

理论计算性质

• Acid pKa: 8.3930025
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): 0.5950602
• LogD (pH = 7.4): 0.5539505
• Log P: 0.5956646
• 摩尔折射率: 116.7094 cm^3
• 极化性: 48.157494 Å^3
• 极化表面积: 166.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds