3-methyl-5-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 695512
• 分子式: C12H14F3N3O4
• 平均质量: 321.2524696
• 单一同位素质量: 321.0936406
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(C(F)(F)F)OCC1)C
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C12H14F3N3O4/c1-17-10(20)7(5-16-11(17)21)4-9(19)18-2-3-22-8(6-18)12(13,14)15/h5,8H,2-4,6H2,1H3,(H,16,21)
• InChIKey: QESIZIBRYAHLBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-methyl-5-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.558016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67496896
• LogD (pH = 7.4): -0.67526346
• Log P: -0.67496514
• 摩尔折射率: 67.2999 cm^3
• 极化性: 25.207373 Å^3
• 极化表面积: 78.95 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: 0.88
• LOG S: -2.29
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 3