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

• ChemBase编号: 533677
• 分子式: C18H16FN5O2S
• 平均质量: 385.4153432
• 单一同位素质量: 385.100874
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)F)sc1)C(=O)N(C(c1nc(no1)C)C)C
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(C(c1onc(n1)C)C)C
• InChI: InChI=1S/C18H16FN5O2S/c1-10(16-20-11(2)22-26-16)23(3)17(25)15-9-27-18-21-14(8-24(15)18)12-4-6-13(19)7-5-12/h4-10H,1-3H3
• InChIKey: WUTAPEIKHDRGIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-N-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-fluorophenyl)-N-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]imidazo[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): 2.9435875
• LogD (pH = 7.4): 2.945142
• Log P: 2.945162
• 摩尔折射率: 110.9163 cm^3
• 极化性: 37.490444 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.97
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4