N-[2-(oxolan-3-yl)ethyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 434319
• 分子式: C19H18F3N3O2S
• 平均质量: 409.4253296
• 单一同位素质量: 409.10718249
• SMILES: n12c(nc(c2)c2ccc(C(F)(F)F)cc2)scc1C(=O)NCCC1COCC1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)NCCC1COCC1
• InChI: InChI=1S/C19H18F3N3O2S/c20-19(21,22)14-3-1-13(2-4-14)15-9-25-16(11-28-18(25)24-15)17(26)23-7-5-12-6-8-27-10-12/h1-4,9,11-12H,5-8,10H2,(H,23,26)
• InChIKey: WBIZSYJVKZSOLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(oxolan-3-yl)ethyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[2-(oxolan-3-yl)ethyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[2-(tetrahydrofuran-3-yl)ethyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0156555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.118644
• LogD (pH = 7.4): 3.1202586
• Log P: 3.1202793
• 摩尔折射率: 111.3964 cm^3
• 极化性: 37.871952 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.55
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5