6-methyl-2-oxo-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 735574
• 分子式: C13H12F3N3O3
• 平均质量: 315.2478896
• 单一同位素质量: 315.08307592
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H12F3N3O3/c1-7-9(4-8(5-17)11(20)18-7)12(21)19-2-3-22-10(6-19)13(14,15)16/h4,10H,2-3,6H2,1H3,(H,18,20)
• InChIKey: YJLFWWBWVHMJTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-oxo-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-pyridine-3-carbonitrile
• 别名: 6-methyl-2-oxo-5-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}-1,2-dihydropyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 6.875166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11323359
• LogD (pH = 7.4): -0.59524965
• Log P: -0.09738053
• 摩尔折射率: 70.7276 cm^3
• 极化性: 25.31171 Å^3
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.54
• 极化表面积: 86.19 Å^2
• 可自由旋转的化学键: 2