7-oxo-N-{[3-(trifluoromethoxy)phenyl]methyl}-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase编号: 542368
• 分子式: C15H10F3N3O3S
• 平均质量: 369.3184096
• 单一同位素质量: 369.03949686
• SMILES: c12nc(=O)cc(n1ccs2)C(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=c1nc2sccn2c(c1)C(=O)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C15H10F3N3O3S/c16-15(17,18)24-10-3-1-2-9(6-10)8-19-13(23)11-7-12(22)20-14-21(11)4-5-25-14/h1-7H,8H2,(H,19,23)
• InChIKey: QXJBEBXGUSEDSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-oxo-N-{[3-(trifluoromethoxy)phenyl]methyl}-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-oxo-N-{[3-(trifluoromethoxy)phenyl]methyl}-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• 别名: 7-oxo-N-[3-(trifluoromethoxy)benzyl]-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 极化性: 31.333073 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.055488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.784455
• LogD (pH = 7.4): 2.7844543
• Log P: 2.784455
• 摩尔折射率: 81.7204 cm^3

Provided by Chembridge

• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.52