N-(1,3-benzoxazol-2-ylmethyl)-5-(2,6-difluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 644921
• 分子式: C20H15F2N3O4
• 平均质量: 399.3476064
• 单一同位素质量: 399.10306242
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(Cc1nc2c(o1)cccc2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1c(F)cccc1F)Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C20H15F2N3O4/c1-25(10-18-23-15-7-2-3-8-17(15)28-18)20(26)16-9-12(29-24-16)11-27-19-13(21)5-4-6-14(19)22/h2-9H,10-11H2,1H3
• InChIKey: FLJZMXGILCKEEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzoxazol-2-ylmethyl)-5-(2,6-difluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1,3-benzoxazol-2-ylmethyl)-5-(2,6-difluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(1,3-benzoxazol-2-ylmethyl)-5-[(2,6-difluorophenoxy)methyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9380996
• LogD (pH = 7.4): 2.9380999
• Log P: 2.9380999
• 摩尔折射率: 97.9906 cm^3
• 极化性: 37.492577 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: 2.33
• LOG S: -4.25
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6