2-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 511058
• 分子式: C17H12F3N3O2
• 平均质量: 347.2912896
• 单一同位素质量: 347.0881613
• SMILES: c1(C(=O)NC(C(F)(F)F)c2cnccc2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C17H12F3N3O2/c18-17(19,20)15(10-4-3-7-21-9-10)23-16(25)12-8-14(24)22-13-6-2-1-5-11(12)13/h1-9,15H,(H,22,24)(H,23,25)
• InChIKey: NTCKKRNKDOQQLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 2-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-quinoline-4-carboxamide
• 别名: 2-oxo-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.080019
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9654536
• LogD (pH = 7.4): 2.0178185
• Log P: 2.026627
• 摩尔折射率: 85.5733 cm^3
• 极化性: 30.881937 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 1.77
• LOG S: -1.94
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4