N-butyl-N-[(2-fluorophenyl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 619582
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(=O)n(CC(=O)N(Cc2c(F)cccc2)CCCC)cccn1
• Canonical SMILES: CCCCN(C(=O)Cn1cccnc1=O)Cc1ccccc1F
• InChI: InChI=1S/C17H20FN3O2/c1-2-3-10-20(12-14-7-4-5-8-15(14)18)16(22)13-21-11-6-9-19-17(21)23/h4-9,11H,2-3,10,12-13H2,1H3
• InChIKey: KUWKZVQWEIICTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(2-fluorophenyl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-butyl-N-[(2-fluorophenyl)methyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-butyl-N-(2-fluorobenzyl)-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.189863
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8867364
• LogD (pH = 7.4): 1.8867365
• Log P: 1.8867365
• 摩尔折射率: 86.3783 cm^3
• 极化性: 32.442753 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.44
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7