5-(3,4-difluorophenoxymethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 672792
• 分子式: C16H13F2N3O4
• 平均质量: 349.2889264
• 单一同位素质量: 349.08741235
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)N(Cc1oncc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(c(c1)F)F)Cc1ccno1
• InChI: InChI=1S/C16H13F2N3O4/c1-21(8-11-4-5-19-24-11)16(22)15-7-12(25-20-15)9-23-10-2-3-13(17)14(18)6-10/h2-7H,8-9H2,1H3
• InChIKey: CPNCNUNIQJSUEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8028601
• LogD (pH = 7.4): 1.8028605
• Log P: 1.8028605
• 摩尔折射率: 83.318 cm^3
• 极化性: 30.17874 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: -0.36
• LOG S: -2.75
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6