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

• ChemBase编号: 851230
• 分子式: C15H16ClFN2O3
• 平均质量: 326.7505432
• 单一同位素质量: 326.08334828
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C15H16ClFN2O3/c1-2-3-6-18-15(20)12-8-22-14(19-12)9-21-13-5-4-10(17)7-11(13)16/h4-5,7-8H,2-3,6,9H2,1H3,(H,18,20)
• InChIKey: QDZGAXXKTAYOMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.217945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0859177
• LogD (pH = 7.4): 3.085912
• Log P: 3.0859177
• 摩尔折射率: 79.6681 cm^3
• 极化性: 30.334099 Å^3
• 极化表面积: 64.36 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: 3.72
• LOG S: -4.92
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5