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

• ChemBase编号: 639180
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(onc(c1)CC)CN(CCC(=O)Nc1cnccc1)C
• Canonical SMILES: CCc1noc(c1)CN(CCC(=O)Nc1cccnc1)C
• InChI: InChI=1S/C15H20N4O2/c1-3-12-9-14(21-18-12)11-19(2)8-6-15(20)17-13-5-4-7-16-10-13/h4-5,7,9-10H,3,6,8,11H2,1-2H3,(H,17,20)
• InChIKey: RWXKQNHTAAYQJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.672908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3491956
• LogD (pH = 7.4): 0.41130224
• Log P: 0.96272063
• 摩尔折射率: 82.043 cm^3
• 极化性: 30.549345 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.55
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7