7-oxo-2-(pyridine-4-amido)-N-{[2-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 826843
• 分子式: C22H17F3N4O4S
• 平均质量: 490.4549896
• 单一同位素质量: 490.0922607
• SMILES: c12c(nc(s1)NC(=O)c1ccncc1)CC(C(=O)NCc1c(OC(F)(F)F)cccc1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccncc1)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C22H17F3N4O4S/c23-22(24,25)33-17-4-2-1-3-13(17)11-27-19(31)14-9-15-18(16(30)10-14)34-21(28-15)29-20(32)12-5-7-26-8-6-12/h1-8,14H,9-11H2,(H,27,31)(H,28,29,32)
• InChIKey: MOELNDJEJSVXKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-oxo-2-(pyridine-4-amido)-N-{[2-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 7-oxo-2-(pyridine-4-amido)-N-{[2-(trifluoromethoxy)phenyl]methyl}-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: 2-(isonicotinoylamino)-7-oxo-N-[2-(trifluoromethoxy)benzyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.191543
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2995913
• LogD (pH = 7.4): 3.2997286
• Log P: 3.2997978
• 摩尔折射率: 112.387 cm^3
• 极化性: 43.02401 Å^3
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.54
• LOG S: -5.53
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 6