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

• ChemBase编号: 653702
• 分子式: C10H10F3N3O3
• 平均质量: 277.1999096
• 单一同位素质量: 277.06742586
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C(c1cnc[nH]c1=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C10H10F3N3O3/c11-10(12,13)7-4-16(1-2-19-7)9(18)6-3-14-5-15-8(6)17/h3,5,7H,1-2,4H2,(H,14,15,17)
• InChIKey: GAWWQRWMPZXTAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.403441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53424805
• LogD (pH = 7.4): -0.5699622
• Log P: -0.5337672
• 摩尔折射率: 56.7439 cm^3
• 极化性: 21.033417 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: -1.71
• LOG S: -1.07
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 2