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

• ChemBase编号: 523242
• 分子式: C20H20F3N3O2S
• 平均质量: 423.4519096
• 单一同位素质量: 423.12283256
• SMILES: n12c(nc(c2)c2cc(C(F)(F)F)ccc2)scc1C(=O)NCCC1OCCCC1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)NCCC1CCCCO1
• InChI: InChI=1S/C20H20F3N3O2S/c21-20(22,23)14-5-3-4-13(10-14)16-11-26-17(12-29-19(26)25-16)18(27)24-8-7-15-6-1-2-9-28-15/h3-5,10-12,15H,1-2,6-9H2,(H,24,27)
• InChIKey: ZCOYGFKOWFUNIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.012565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6199815
• LogD (pH = 7.4): 3.6215892
• Log P: 3.62161
• 摩尔折射率: 115.824 cm^3
• 极化性: 39.69411 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: 4
• 质子供体: 1
• Log P: 4.82
• LOG S: -7.38
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5