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

• ChemBase编号: 182582
• 分子式: C24H26N2O9
• 平均质量: 486.47124
• 单一同位素质量: 486.16383042
• SMILES: c1(c(c2cc3c(OCCO3)cc2)c([nH]n1)C)c1c(cc(OC2C(C(C(C(O2)CO)O)O)O)cc1)O
• Canonical SMILES: OCC1OC(Oc2ccc(c(c2)O)c2n[nH]c(c2c2ccc3c(c2)OCCO3)C)C(C(C1O)O)O
• InChI: InChI=1S/C24H26N2O9/c1-11-19(12-2-5-16-17(8-12)33-7-6-32-16)20(26-25-11)14-4-3-13(9-15(14)28)34-24-23(31)22(30)21(29)18(10-27)35-24/h2-5,8-9,18,21-24,27-31H,6-7,10H2,1H3,(H,25,26)
• InChIKey: FGZKPYGRLINESY-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]-3-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: 2-{4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

登记号

• PubChem SID: 164238492
• PubChem CID: 16395479

理论计算性质

• Acid pKa: 8.3964405
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): 0.7945265
• LogD (pH = 7.4): 0.7538232
• Log P: 0.795226
• 摩尔折射率: 121.8591 cm^3
• 极化性: 49.91433 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: Rare Derivatives of Natural Compounds