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

• ChemBase编号: 491269
• 分子式: C18H15F3N4O3S
• 平均质量: 424.3969096
• 单一同位素质量: 424.08169602
• SMILES: n12c(nc(c2)c2cc(C(F)(F)F)ccc2)scc1C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O3S/c19-18(20,21)12-3-1-2-11(8-12)13-9-25-14(10-29-16(25)23-13)15(26)22-4-5-24-6-7-28-17(24)27/h1-3,8-10H,4-7H2,(H,22,26)
• InChIKey: QSTCQWJWKHEKRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.996001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3901768
• LogD (pH = 7.4): 2.391777
• Log P: 2.3917975
• 摩尔折射率: 110.0478 cm^3
• 极化性: 37.381668 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -6.02
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5