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

• ChemBase编号: 441870
• 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(cc1)C)CC)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O3/c1-3-19-9(2)4-5-10(13(19)21)12(20)18-6-7-22-11(8-18)14(15,16)17/h4-5,11H,3,6-8H2,1-2H3
• InChIKey: DKCNVDFRBDIQCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-methyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-6-methyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyridin-2-one
• 别名: 1-ethyl-6-methyl-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): 0.8234336
• LogD (pH = 7.4): 0.8234341
• Log P: 0.8234341
• 摩尔折射率: 75.3944 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.0
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3