5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 651542
• 分子式: C11H11F3N2O3
• 平均质量: 276.2118496
• 单一同位素质量: 276.07217688
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C11H11F3N2O3/c12-11(13,14)8-6-16(3-4-19-8)10(18)7-1-2-9(17)15-5-7/h1-2,5,8H,3-4,6H2,(H,15,17)
• InChIKey: CZPRJPAIKWFCBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.587108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11131597
• LogD (pH = 7.4): -0.111561865
• Log P: -0.11131185
• 摩尔折射率: 59.8549 cm^3
• 极化性: 21.778852 Å^3
• 极化表面积: 58.64 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: -0.91
• LOG S: -1.75
• 极化表面积: 62.4 Å^2