4,6-dimethyl-1-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 752910
• 分子式: C13H16F3N3O3
• 平均质量: 319.2796496
• 单一同位素质量: 319.11437605
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C13H16F3N3O3/c1-8-5-9(2)19(12(21)17-8)7-11(20)18-3-4-22-10(6-18)13(14,15)16/h5,10H,3-4,6-7H2,1-2H3
• InChIKey: IYQQAJDKLZWHDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}pyrimidin-2-one
• 别名: 4,6-dimethyl-1-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.176136
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0498269
• LogD (pH = 7.4): -0.049826883
• Log P: -0.049826883
• 摩尔折射率: 72.1661 cm^3
• 极化性: 26.386782 Å^3
• 极化表面积: 62.21 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: 0
• Log P: 0.46
• LOG S: -1.92
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3