5-(2,6-difluorophenoxymethyl)-N-{[3-(methylsulfanyl)phenyl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 403716
• 分子式: C19H16F2N2O3S
• 平均质量: 390.4037464
• 单一同位素质量: 390.08496982
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C19H16F2N2O3S/c1-27-14-5-2-4-12(8-14)10-22-19(24)17-9-13(26-23-17)11-25-18-15(20)6-3-7-16(18)21/h2-9H,10-11H2,1H3,(H,22,24)
• InChIKey: ZVGMVIUVEBTMAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -6.17
• 极化表面积: 64.36 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.145509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.922855
• LogD (pH = 7.4): 3.922848
• Log P: 3.922855
• 摩尔折射率: 99.8607 cm^3
• 极化性: 37.017284 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7