N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide

• ChemBase编号: 535443
• 分子式: C17H13FN4O2S
• 平均质量: 356.3741232
• 单一同位素质量: 356.0743249
• SMILES: c12nc(cn1ccs2)CC(=O)NCc1cc(no1)c1ccc(cc1)F
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NCc1onc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C17H13FN4O2S/c18-12-3-1-11(2-4-12)15-8-14(24-21-15)9-19-16(23)7-13-10-22-5-6-25-17(22)20-13/h1-6,8,10H,7,9H2,(H,19,23)
• InChIKey: SXLCUINXPFVVFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• 别名: N-{[3-(4-fluorophenyl)isoxazol-5-yl]methyl}-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide

理论计算性质

Provided by Chembridge

• Log P: 1.82
• LOG S: -3.35
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 102.0796 cm^3
• 极化性: 34.936394 Å^3
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.456708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.404913
• LogD (pH = 7.4): 2.4182045
• Log P: 2.41838