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

• ChemBase编号: 467329
• 分子式: C20H22FN3O2S
• 平均质量: 387.4709832
• 单一同位素质量: 387.14167618
• SMILES: n12c(C(=O)N(CCC3OCCCC3)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn2c(n1)scc2C(=O)N(CCC1CCCCO1)C
• InChI: InChI=1S/C20H22FN3O2S/c1-23(9-8-16-7-2-3-10-26-16)19(25)18-13-27-20-22-17(12-24(18)20)14-5-4-6-15(21)11-14/h4-6,11-13,16H,2-3,7-10H2,1H3
• InChIKey: PNTGLFSMOPZSJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluorophenyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluorophenyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluorophenyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]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): 3.1085641
• LogD (pH = 7.4): 3.1101196
• Log P: 3.1101394
• 摩尔折射率: 114.9634 cm^3
• 极化性: 40.133205 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -5.71
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5