N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 828480
• 分子式: C16H14F2N4O2S
• 平均质量: 364.3697664
• 单一同位素质量: 364.08055315
• SMILES: c1(nc(no1)CNC(=O)c1nc(sc1)CCC)c1c(F)cccc1F
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1noc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C16H14F2N4O2S/c1-2-4-13-20-11(8-25-13)15(23)19-7-12-21-16(24-22-12)14-9(17)5-3-6-10(14)18/h3,5-6,8H,2,4,7H2,1H3,(H,19,23)
• InChIKey: MFGUEYRMJSEQAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.234865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5969024
• LogD (pH = 7.4): 3.5969045
• Log P: 3.5969048
• 摩尔折射率: 98.8119 cm^3
• 极化性: 32.783142 Å^3
• 极化表面积: 80.91 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: 1
• Log P: 1.99
• LOG S: -3.56
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6