N-[1-(4-fluorophenyl)propyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 847912
• 分子式: C15H16FN3O2
• 平均质量: 289.3048432
• 单一同位素质量: 289.12265499
• SMILES: c1(=O)n(CC(=O)NC(c2ccc(cc2)F)CC)cccn1
• Canonical SMILES: CCC(c1ccc(cc1)F)NC(=O)Cn1cccnc1=O
• InChI: InChI=1S/C15H16FN3O2/c1-2-13(11-4-6-12(16)7-5-11)18-14(20)10-19-9-3-8-17-15(19)21/h3-9,13H,2,10H2,1H3,(H,18,20)
• InChIKey: YOKZYUSGFGAFTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)propyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[1-(4-fluorophenyl)propyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[1-(4-fluorophenyl)propyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.271144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2782587
• LogD (pH = 7.4): 1.2782583
• Log P: 1.2782588
• 摩尔折射率: 76.5508 cm^3
• 极化性: 28.778198 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.13
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5