5-(2,6-difluorophenoxymethyl)-N-[3-(methylsulfanyl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 766381
• 分子式: C15H16F2N2O3S
• 平均质量: 342.3609464
• 单一同位素质量: 342.08496982
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C15H16F2N2O3S/c1-23-7-3-6-18-15(20)13-8-10(22-19-13)9-21-14-11(16)4-2-5-12(14)17/h2,4-5,8H,3,6-7,9H2,1H3,(H,18,20)
• InChIKey: MEWHFUPPKLMCPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.180153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.578401
• LogD (pH = 7.4): 2.5783947
• Log P: 2.578401
• 摩尔折射率: 84.3265 cm^3
• 极化性: 31.21345 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -5.32
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7