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

• ChemBase编号: 771320
• 分子式: C18H16F3N3O2S
• 平均质量: 395.3987496
• 单一同位素质量: 395.09153243
• SMILES: n12c(nc(c2)c2cc(C(F)(F)F)ccc2)scc1C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)NCC1CCCO1
• InChI: InChI=1S/C18H16F3N3O2S/c19-18(20,21)12-4-1-3-11(7-12)14-9-24-15(10-27-17(24)23-14)16(25)22-8-13-5-2-6-26-13/h1,3-4,7,9-10,13H,2,5-6,8H2,(H,22,25)
• InChIKey: LJZPFSAQHNFFIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(tetrahydro-2-furanylmethyl)-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9781475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1154575
• LogD (pH = 7.4): 3.117061
• Log P: 3.1170814
• 摩尔折射率: 106.3576 cm^3
• 极化性: 36.05362 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 4.15
• LOG S: -6.49
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4