2-methyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 542874
• 分子式: C11H12F3N3O3
• 平均质量: 291.2264896
• 单一同位素质量: 291.08307592
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C11H12F3N3O3/c1-6-15-4-7(9(18)16-6)10(19)17-2-3-20-8(5-17)11(12,13)14/h4,8H,2-3,5H2,1H3,(H,15,16,18)
• InChIKey: YCALBTLZKZJWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-methyl-5-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.260767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48573568
• LogD (pH = 7.4): -0.534361
• Log P: -0.4850685
• 摩尔折射率: 61.2344 cm^3
• 极化性: 22.811197 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: -1.1
• LOG S: -1.7
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 2