6-(dimethylamino)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 618563
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N(C)C)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C15H20N4O2/c1-4-5-12-8-13(21-18-12)10-17-15(20)11-6-7-14(16-9-11)19(2)3/h6-9H,4-5,10H2,1-3H3,(H,17,20)
• InChIKey: VYEMOBXDLBFJLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(dimethylamino)-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.28515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7152776
• LogD (pH = 7.4): 1.8164178
• Log P: 1.8178855
• 摩尔折射率: 82.3698 cm^3
• 极化性: 29.970364 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -4.61
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3