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

• ChemBase编号: 657853
• 分子式: C18H14FN3O4
• 平均质量: 355.3198632
• 单一同位素质量: 355.09683416
• SMILES: c1([nH]c(=O)cc(n1)CCNC(=O)C(=O)c1occc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nc(CCNC(=O)C(=O)c2ccco2)cc(=O)[nH]1
• InChI: InChI=1S/C18H14FN3O4/c19-12-4-1-3-11(9-12)17-21-13(10-15(23)22-17)6-7-20-18(25)16(24)14-5-2-8-26-14/h1-5,8-10H,6-7H2,(H,20,25)(H,21,22,23)
• InChIKey: SKBBPEVDFRKNSS-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}-2-(furan-2-yl)-2-oxoacetamide
• IUPAC传统名: N-{2-[2-(3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]ethyl}-2-(furan-2-yl)-2-oxoacetamide
• 别名: N-{2-[2-(3-fluorophenyl)-6-oxo-1,6-dihydropyrimidin-4-yl]ethyl}-2-(2-furyl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 8.809491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1887698
• LogD (pH = 7.4): 1.1742882
• Log P: 1.1889596
• 摩尔折射率: 91.569 cm^3
• 极化性: 33.52524 Å^3
• 极化表面积: 100.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.68
• 极化表面积: 105.06 Å^2
• 可自由旋转的化学键: 6