2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 571243
• 分子式: C15H12F3N3O3S
• 平均质量: 371.3342896
• 单一同位素质量: 371.05514692
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCC(F)(F)F
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C15H12F3N3O3S/c1-8-20-10-4-9(2-3-12(10)25-8)23-6-13-21-11(5-24-13)14(22)19-7-15(16,17)18/h2-5H,6-7H2,1H3,(H,19,22)
• InChIKey: KQMMNDRQLYQOAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.104835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2304902
• LogD (pH = 7.4): 2.2336116
• Log P: 2.233659
• 摩尔折射率: 81.7348 cm^3
• 极化性: 31.47222 Å^3
• 极化表面积: 77.25 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: 3.42
• LOG S: -5.25
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5