6-(4-fluorophenyl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 645662
• 分子式: C19H18FN5O2S
• 平均质量: 399.4419232
• 单一同位素质量: 399.11652406
• SMILES: n12c(C(=O)N(Cc3nc(on3)C(C)C)C)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C19H18FN5O2S/c1-11(2)17-22-16(23-27-17)9-24(3)18(26)15-10-28-19-21-14(8-25(15)19)12-4-6-13(20)7-5-12/h4-8,10-11H,9H2,1-3H3
• InChIKey: VXWKVLMXWBAARI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-fluorophenyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.604717
• LogD (pH = 7.4): 3.6062777
• Log P: 3.6062975
• 摩尔折射率: 115.6238 cm^3
• 极化性: 39.320183 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.52
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 5