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

• ChemBase编号: 670298
• 分子式: C17H15F2N3O3S
• 平均质量: 379.3811064
• 单一同位素质量: 379.0802188
• SMILES: c1(C(=O)N(C(c2nccs2)C)C)noc(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C17H15F2N3O3S/c1-10(16-20-5-6-26-16)22(2)17(23)14-8-12(25-21-14)9-24-15-4-3-11(18)7-13(15)19/h3-8,10H,9H2,1-2H3
• InChIKey: WBQQFDDIYHEWGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8188703
• LogD (pH = 7.4): 2.8190353
• Log P: 2.8190374
• 摩尔折射率: 91.0278 cm^3
• 极化性: 33.757706 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: 1.91
• LOG S: -4.21
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6