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

• ChemBase编号: 823565
• 分子式: C14H14F2N2O3S
• 平均质量: 328.3343664
• 单一同位素质量: 328.06931976
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C14H14F2N2O3S/c1-22-6-5-17-14(19)12-7-9(21-18-12)8-20-13-10(15)3-2-4-11(13)16/h2-4,7H,5-6,8H2,1H3,(H,17,19)
• InChIKey: CALYKBBFWVWLKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.170635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3625338
• LogD (pH = 7.4): 2.3625274
• Log P: 2.3625338
• 摩尔折射率: 79.6151 cm^3
• 极化性: 29.398716 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.91
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6