N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 787912
• 分子式: C13H15N3O2
• 平均质量: 245.2771
• 单一同位素质量: 245.11642674
• SMILES: n1oc(cc1C)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(NCc1onc(c1)C)CCc1cccnc1
• InChI: InChI=1S/C13H15N3O2/c1-10-7-12(18-16-10)9-15-13(17)5-4-11-3-2-6-14-8-11/h2-3,6-8H,4-5,9H2,1H3,(H,15,17)
• InChIKey: CUSVKGIWWSROTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(pyridin-3-yl)propanamide
• 别名: N-[(3-methylisoxazol-5-yl)methyl]-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 13.153124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30309743
• LogD (pH = 7.4): 0.39369068
• Log P: 0.3950136
• 摩尔折射率: 67.0522 cm^3
• 极化性: 25.357319 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -0.73
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5