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

• ChemBase编号: 358984
• 分子式: C17H15F2N3O4
• 平均质量: 363.3155064
• 单一同位素质量: 363.10306242
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C17H15F2N3O4/c1-10-5-12(25-20-10)8-22(2)17(23)15-7-13(26-21-15)9-24-16-4-3-11(18)6-14(16)19/h3-7H,8-9H2,1-2H3
• InChIKey: IADXZLQUMQDFIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9342263
• LogD (pH = 7.4): 1.9342306
• Log P: 1.9342306
• 摩尔折射率: 87.9095 cm^3
• 极化性: 31.916914 Å^3
• 极化表面积: 81.6 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: 6
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.27
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6