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

• ChemBase编号: 558956
• 分子式: C14H14F2N2O3S
• 平均质量: 328.3343664
• 单一同位素质量: 328.06931976
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1noc(c1)COc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H14F2N2O3S/c1-22-5-4-17-14(19)13-7-10(21-18-13)8-20-9-2-3-11(15)12(16)6-9/h2-3,6-7H,4-5,8H2,1H3,(H,17,19)
• InChIKey: JVQYRTUCFLAUBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.88

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.170647
• 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: 29.395905 Å^3
• 极化表面积: 64.36 Å^2