2-(3-methyl-1,2-oxazol-5-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide

• ChemBase编号: 529530
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: n1oc(cc1C)CC(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(Cc1onc(c1)C)NCCNc1cccnc1
• InChI: InChI=1S/C13H16N4O2/c1-10-7-12(19-17-10)8-13(18)16-6-5-15-11-3-2-4-14-9-11/h2-4,7,9,15H,5-6,8H2,1H3,(H,16,18)
• InChIKey: OSSBAOCJSDZSPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• 别名: 2-(3-methylisoxazol-5-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.744451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.77602327
• LogD (pH = 7.4): -0.50491166
• Log P: -0.49952918
• 摩尔折射率: 72.1214 cm^3
• 极化性: 26.515245 Å^3
• 极化表面积: 80.05 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: 2
• Log P: -1.73
• LOG S: -0.93
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6