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

• ChemBase编号: 694742
• 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)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc(cc1Cl)F)CC
• InChI: InChI=1S/C15H16ClFN2O3/c1-3-19(4-2)15(20)12-8-22-14(18-12)9-21-13-6-5-10(17)7-11(13)16/h5-8H,3-4,9H2,1-2H3
• InChIKey: QVMLLKKUTDHKEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6993108
• LogD (pH = 7.4): 2.6993108
• Log P: 2.6993108
• 摩尔折射率: 80.1884 cm^3
• 极化性: 30.333971 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.32
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4