5-(2,6-difluorophenoxymethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 819782
• 分子式: C17H15F2N3O3S
• 平均质量: 379.3811064
• 单一同位素质量: 379.0802188
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1noc(c1)COc1c(F)cccc1F)C
• InChI: InChI=1S/C17H15F2N3O3S/c1-10-20-11(9-26-10)7-22(2)17(23)15-6-12(25-21-15)8-24-16-13(18)4-3-5-14(16)19/h3-6,9H,7-8H2,1-2H3
• InChIKey: BRAWQGVWBGTSGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3806615
• LogD (pH = 7.4): 2.381631
• Log P: 2.3816433
• 摩尔折射率: 91.1254 cm^3
• 极化性: 33.68104 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -4.41
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6