2-{[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}-N-(propan-2-yl)acetamide

• ChemBase编号: 505854
• 分子式: C16H17ClFN3O4
• 平均质量: 369.7752832
• 单一同位素质量: 369.08916194
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CNC(=O)c1noc(c1)COc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C16H17ClFN3O4/c1-9(2)20-15(22)7-19-16(23)13-6-11(25-21-13)8-24-14-4-3-10(18)5-12(14)17/h3-6,9H,7-8H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: LSEQBLUDPXFREM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}-N-isopropylacetamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[2-(isopropylamino)-2-oxoethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.126061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6996071
• LogD (pH = 7.4): 1.6996
• Log P: 1.6996073
• 摩尔折射率: 89.0485 cm^3
• 极化性: 33.476448 Å^3
• 极化表面积: 93.46 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: 2
• Log P: 0.59
• LOG S: -2.4
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7