5-chloro-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}pyridine-2-carboxamide

• ChemBase编号: 660996
• 分子式: C14H16ClN3O2
• 平均质量: 293.74874
• 单一同位素质量: 293.09310445
• SMILES: n1oc(cc1CC(C)C)CNC(=O)c1ncc(cc1)Cl
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C14H16ClN3O2/c1-9(2)5-11-6-12(20-18-11)8-17-14(19)13-4-3-10(15)7-16-13/h3-4,6-7,9H,5,8H2,1-2H3,(H,17,19)
• InChIKey: PKKMASCKHGREEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 5-chloro-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}pyridine-2-carboxamide
• 别名: 5-chloro-N-[(3-isobutylisoxazol-5-yl)methyl]pyridine-2-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.57
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.3922951
• LogD (pH = 7.4): 2.392298
• Log P: 2.3922982
• 摩尔折射率: 76.6091 cm^3
• 极化性: 28.919415 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.09572
• 质子受体: 3