5-(2-chloro-4-fluorophenoxymethyl)-N-(2-methoxybutyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 343006
• 分子式: C16H18ClFN2O4
• 平均质量: 356.7765232
• 单一同位素质量: 356.09391297
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NCC(OC)CC
• Canonical SMILES: CCC(CNC(=O)c1noc(c1)COc1ccc(cc1Cl)F)OC
• InChI: InChI=1S/C16H18ClFN2O4/c1-3-11(22-2)8-19-16(21)14-7-12(24-20-14)9-23-15-5-4-10(18)6-13(15)17/h4-7,11H,3,8-9H2,1-2H3,(H,19,21)
• InChIKey: IFZZUJGNUTUGBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-(2-methoxybutyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-(2-methoxybutyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-(2-methoxybutyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Log P: 2.9236293
• 摩尔折射率: 87.0639 cm^3
• 极化性: 32.91091 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.1496725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9236293
• LogD (pH = 7.4): 2.9236226

Provided by Chembridge

• Log P: 1.41
• LOG S: -3.01
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1