2-(2-chloro-4-fluorophenoxymethyl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 417737
• 分子式: C17H15ClFN3O4
• 平均质量: 379.7701032
• 单一同位素质量: 379.07351188
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H15ClFN3O4/c1-2-11-6-12(26-22-11)7-20-17(23)14-8-25-16(21-14)9-24-15-4-3-10(19)5-13(15)18/h3-6,8H,2,7,9H2,1H3,(H,20,23)
• InChIKey: NRAUDVKQAMTCCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.92251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.602941
• LogD (pH = 7.4): 2.602933
• Log P: 2.6029444
• 摩尔折射率: 90.945 cm^3
• 极化性: 34.086983 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.35
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6