N-(2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide

• ChemBase编号: 550601
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(noc(c1)C)C1N(Cc2nc3c(cc(NC(=O)C)cc3)cc2)CCCC1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)CN1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C21H24N4O2/c1-14-11-20(24-27-14)21-5-3-4-10-25(21)13-18-7-6-16-12-17(22-15(2)26)8-9-19(16)23-18/h6-9,11-12,21H,3-5,10,13H2,1-2H3,(H,22,26)
• InChIKey: TWRAVZDNUUQBAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide
• IUPAC传统名: N-(2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide
• 别名: N-(2-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.781123
• Log P: 2.8238537
• 摩尔折射率: 105.4322 cm^3
• 极化性: 41.004196 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.312729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.860471

Provided by Chembridge

• Log P: 1.72
• LOG S: -3.33
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1