N-{2-[2-(3-fluorophenyl)-6-oxo-1,6-dihydropyrimidin-4-yl]ethyl}acetamide

• ChemBase编号: 354650
• 分子式: C14H14FN3O2
• 平均质量: 275.2782632
• 单一同位素质量: 275.10700492
• SMILES: c1([nH]c(=O)cc(n1)CCNC(=O)C)c1cc(F)ccc1
• Canonical SMILES: CC(=O)NCCc1cc(=O)[nH]c(n1)c1cccc(c1)F
• InChI: InChI=1S/C14H14FN3O2/c1-9(19)16-6-5-12-8-13(20)18-14(17-12)10-3-2-4-11(15)7-10/h2-4,7-8H,5-6H2,1H3,(H,16,19)(H,17,18,20)
• InChIKey: AISIKXHCEDANIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(3-fluorophenyl)-6-oxo-1,6-dihydropyrimidin-4-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[2-(3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]ethyl}acetamide
• 别名: N-{2-[2-(3-fluorophenyl)-6-oxo-1,6-dihydropyrimidin-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.810465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.41468826
• LogD (pH = 7.4): 0.4002419
• Log P: 0.4148797
• 摩尔折射率: 73.5661 cm^3
• 极化性: 26.938684 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.38
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4