3-benzyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 449371
• 分子式: C18H14F3N3O2
• 平均质量: 361.3178696
• 单一同位素质量: 361.10381136
• SMILES: c1(C(=O)NC(C(F)(F)F)c2ncccc2)cc(no1)Cc1ccccc1
• Canonical SMILES: O=C(c1onc(c1)Cc1ccccc1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C18H14F3N3O2/c19-18(20,21)16(14-8-4-5-9-22-14)23-17(25)15-11-13(24-26-15)10-12-6-2-1-3-7-12/h1-9,11,16H,10H2,(H,23,25)
• InChIKey: RFYJLRGKVPUKGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-benzyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2-oxazole-5-carboxamide
• 别名: 3-benzyl-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 8.463345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0445535
• LogD (pH = 7.4): 3.0212836
• Log P: 3.0531437
• 摩尔折射率: 87.7949 cm^3
• 极化性: 32.212646 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.64
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5