1-{[2-(3-fluorophenoxymethyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}-3,3-dimethylurea

• ChemBase编号: 480212
• 分子式: C15H17FN4O3
• 平均质量: 320.3188832
• 单一同位素质量: 320.12846864
• SMILES: [nH]1c(=O)cc(nc1COc1cc(F)ccc1)CNC(=O)N(C)C
• Canonical SMILES: Fc1cccc(c1)OCc1nc(CNC(=O)N(C)C)cc(=O)[nH]1
• InChI: InChI=1S/C15H17FN4O3/c1-20(2)15(22)17-8-11-7-14(21)19-13(18-11)9-23-12-5-3-4-10(16)6-12/h3-7H,8-9H2,1-2H3,(H,17,22)(H,18,19,21)
• InChIKey: NZNSNVOHJGMSQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-fluorophenoxymethyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}-3,3-dimethylurea
• IUPAC传统名: 1-{[2-(3-fluorophenoxymethyl)-6-oxo-1H-pyrimidin-4-yl]methyl}-3,3-dimethylurea
• 别名: N'-({2-[(3-fluorophenoxy)methyl]-6-oxo-1,6-dihydropyrimidin-4-yl}methyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 8.72616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1312266
• LogD (pH = 7.4): 0.11376149
• Log P: 0.1314557
• 摩尔折射率: 82.4624 cm^3
• 极化性: 30.66307 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.55
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5