6-(propan-2-yl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 570126
• 分子式: C14H17F3N2O3
• 平均质量: 318.2915896
• 单一同位素质量: 318.11912707
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O3/c1-8(2)10-4-3-9(12(20)18-10)13(21)19-5-6-22-11(7-19)14(15,16)17/h3-4,8,11H,5-7H2,1-2H3,(H,18,20)
• InChIKey: ZVGKUNMPFJCOOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(propan-2-yl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-isopropyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-pyridin-2-one
• 别名: 6-isopropyl-3-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.693653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1304425
• LogD (pH = 7.4): 1.1302496
• Log P: 1.1304452
• 摩尔折射率: 74.7447 cm^3
• 极化性: 27.157825 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.0
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3