N-(oxan-4-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 753666
• 分子式: C16H15F3N2O2S
• 平均质量: 356.3627096
• 单一同位素质量: 356.08063339
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)NC1CCOCC1
• Canonical SMILES: O=C(c1csc(n1)c1ccc(cc1)C(F)(F)F)NC1CCOCC1
• InChI: InChI=1S/C16H15F3N2O2S/c17-16(18,19)11-3-1-10(2-4-11)15-21-13(9-24-15)14(22)20-12-5-7-23-8-6-12/h1-4,9,12H,5-8H2,(H,20,22)
• InChIKey: UYBXOCOCLWCVFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-4-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(oxan-4-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• 别名: N-(tetrahydro-2H-pyran-4-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.958167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9560099
• LogD (pH = 7.4): 2.95601
• Log P: 2.95601
• 摩尔折射率: 94.4203 cm^3
• 极化性: 31.57587 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.37
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4