4-hydroxy-2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}quinoline-6-carboxamide

• ChemBase编号: 662609
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(noc(c1)C)C1N(Cc2nc3c(cc(C(=O)N)cc3)c(c2)O)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C20H22N4O3/c1-12-8-17(23-27-12)18-4-2-3-7-24(18)11-14-10-19(25)15-9-13(20(21)26)5-6-16(15)22-14/h5-6,8-10,18H,2-4,7,11H2,1H3,(H2,21,26)(H,22,25)
• InChIKey: URKRDAWGYXLOBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}quinoline-6-carboxamide
• 别名: 4-hydroxy-2-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]methyl}quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.593776
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6812502
• LogD (pH = 7.4): 2.1192856
• Log P: 2.1332183
• 摩尔折射率: 101.6285 cm^3
• 极化性: 39.558956 Å^3
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.99
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 4