2-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)formamido]-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 424852
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1(C(=O)NC(C(=O)Nc2c(cc(cc2)F)C)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)NC(C(=O)Nc1ccc(cc1C)F)C
• InChI: InChI=1S/C17H20FN3O3/c1-5-14-19-10(3)15(24-14)17(23)20-11(4)16(22)21-13-7-6-12(18)8-9(13)2/h6-8,11H,5H2,1-4H3,(H,20,23)(H,21,22)
• InChIKey: XYARAJIZFDBMRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)formamido]-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 2-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)formamido]-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 2-ethyl-N-{2-[(4-fluoro-2-methylphenyl)amino]-1-methyl-2-oxoethyl}-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.522958
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0015974
• LogD (pH = 7.4): 2.001598
• Log P: 2.0015981
• 摩尔折射率: 88.3925 cm^3
• 极化性: 32.364807 Å^3
• 极化表面积: 84.23 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: 2
• Log P: 1.64
• LOG S: -3.03
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5