N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]oxane-4-carboxamide

• ChemBase编号: 344506
• 分子式: C13H15F3N2O2
• 平均质量: 288.2656096
• 单一同位素质量: 288.10856239
• SMILES: C(NC(=O)C1CCOCC1)(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(C1CCOCC1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C13H15F3N2O2/c14-13(15,16)11(10-3-1-2-6-17-10)18-12(19)9-4-7-20-8-5-9/h1-3,6,9,11H,4-5,7-8H2,(H,18,19)
• InChIKey: KKFXDKWUWPHCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]oxane-4-carboxamide
• IUPAC传统名: N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]oxane-4-carboxamide
• 别名: N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.965676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3614166
• LogD (pH = 7.4): 1.3593028
• Log P: 1.3697187
• 摩尔折射率: 65.2422 cm^3
• 极化性: 24.738066 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: 0.68
• LOG S: -0.58
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4