5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 313209
• 分子式: C22H22N4O7
• 平均质量: 454.43268
• 单一同位素质量: 454.14884906
• SMILES: c1c(cc(c(c1Oc1ccc(cc1)[N+](=O)[O-])c1onc(c1)C(=O)NC1CCN(CC1)C)O)O
• Canonical SMILES: CN1CCC(CC1)NC(=O)c1noc(c1)c1c(O)cc(cc1Oc1ccc(cc1)[N+](=O)[O-])O
• InChI: InChI=1S/C22H22N4O7/c1-25-8-6-13(7-9-25)23-22(29)17-12-20(33-24-17)21-18(28)10-15(27)11-19(21)32-16-4-2-14(3-5-16)26(30)31/h2-5,10-13,27-28H,6-9H2,1H3,(H,23,29)
• InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
• 别名: NMS-E973

登记号

• CAS号: 1253584-84-7

理论计算性质

• Acid pKa: 7.344021
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.4467981
• LogD (pH = 7.4): 1.0359555
• Log P: 1.0982043
• 摩尔折射率: 118.091 cm^3
• 极化性: 45.427483 Å^3
• 极化表面积: 151.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

药理学性质

• 作用靶点: HSP

产品相关信息

• 成盐信息: Free Base