1,5,6-trimethyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 661089
• 分子式: C14H17F3N2O3
• 平均质量: 318.2915896
• 单一同位素质量: 318.11912707
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1cc(C)c(n(c1=O)C)C)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O3/c1-8-6-10(12(20)18(3)9(8)2)13(21)19-4-5-22-11(7-19)14(15,16)17/h6,11H,4-5,7H2,1-3H3
• InChIKey: RFMCJKWIPSYBME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5,6-trimethyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1,5,6-trimethyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyridin-2-one
• 别名: 1,5,6-trimethyl-3-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7099866
• LogD (pH = 7.4): 0.7099874
• Log P: 0.7099874
• 摩尔折射率: 74.9278 cm^3
• 极化性: 27.157825 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.05
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 2