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

• ChemBase编号: 339864
• 分子式: C18H18FN3O2S
• 平均质量: 359.4178232
• 单一同位素质量: 359.11037605
• SMILES: c1(n2c(nc(c2)c2c(F)cccc2)sc1)C(=O)N(C1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccccc1F)C1CCOCC1
• InChI: InChI=1S/C18H18FN3O2S/c1-21(12-6-8-24-9-7-12)17(23)16-11-25-18-20-15(10-22(16)18)13-4-2-3-5-14(13)19/h2-5,10-12H,6-9H2,1H3
• InChIKey: REMYFOHJDUMXCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluorophenyl)-N-methyl-N-(oxan-4-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-fluorophenyl)-N-methyl-N-(oxan-4-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-fluorophenyl)-N-methyl-N-(tetrahydro-2H-pyran-4-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1469722
• LogD (pH = 7.4): 2.1481924
• Log P: 2.148208
• 摩尔折射率: 105.7178 cm^3
• 极化性: 36.46757 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -4.16
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3