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

• ChemBase编号: 647286
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c1(onc(c1)CC)CN(CCC(=O)Nc1c(ccc(c1)C)F)C
• Canonical SMILES: CCc1noc(c1)CN(CCC(=O)Nc1cc(C)ccc1F)C
• InChI: InChI=1S/C17H22FN3O2/c1-4-13-10-14(23-20-13)11-21(3)8-7-17(22)19-16-9-12(2)5-6-15(16)18/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,19,22)
• InChIKey: AQKJJUOFTAHLJR-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-(2-fluoro-5-methylphenyl)propanamide
• IUPAC传统名: 3-{[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}-N-(2-fluoro-5-methylphenyl)propanamide
• 别名: 3-[[(3-ethylisoxazol-5-yl)methyl](methyl)amino]-N-(2-fluoro-5-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.9363575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55320495
• LogD (pH = 7.4): 2.2854614
• Log P: 2.8365164
• 摩尔折射率: 89.4575 cm^3
• 极化性: 32.885674 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.6
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7