6-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 544730
• 分子式: C10H12F3N3O3
• 平均质量: 279.2157896
• 单一同位素质量: 279.08307592
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=c1cc(CN2CCOC(C2)C(F)(F)F)[nH]c(=O)[nH]1
• InChI: InChI=1S/C10H12F3N3O3/c11-10(12,13)7-5-16(1-2-19-7)4-6-3-8(17)15-9(18)14-6/h3,7H,1-2,4-5H2,(H2,14,15,17,18)
• InChIKey: YVXPJINGGDYVQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[2-(trifluoromethyl)morpholin-4-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.013743
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2514005
• LogD (pH = 7.4): -0.206099
• Log P: -0.19501887
• 摩尔折射率: 59.2537 cm^3
• 极化性: 21.766209 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 0.5
• LOG S: -1.66
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 3