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

• ChemBase编号: 500771
• 分子式: C12H13F3N2O4
• 平均质量: 306.2378296
• 单一同位素质量: 306.08274157
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O4/c1-20-9-5-16-7(4-8(9)18)11(19)17-2-3-21-10(6-17)12(13,14)15/h4-5,10H,2-3,6H2,1H3,(H,16,18)
• InChIKey: AEMPLQSHDJKQRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.240308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20407781
• LogD (pH = 7.4): 0.19822446
• Log P: 0.20415357
• 摩尔折射率: 67.4507 cm^3
• 极化性: 24.356688 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: -1.31
• LOG S: -1.62
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 3