5-[(3-hydroxypiperidin-1-yl)methyl]-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 504622
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12n(cc(n1)CNC(=O)c1noc(c1)CN1CC(O)CCC1)cccc2C
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H23N5O3/c1-13-4-2-7-24-10-14(21-18(13)24)9-20-19(26)17-8-16(27-22-17)12-23-6-3-5-15(25)11-23/h2,4,7-8,10,15,25H,3,5-6,9,11-12H2,1H3,(H,20,26)
• InChIKey: RWALWLRFSGETSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.054463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6281394
• LogD (pH = 7.4): 0.38344604
• Log P: 0.5404883
• 摩尔折射率: 102.0368 cm^3
• 极化性: 37.816334 Å^3
• 极化表面积: 95.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.81
• 极化表面积: 95.9 Å^2
• 可自由旋转的化学键: 5