2-(3-chlorophenyl)-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]acetamide

• ChemBase编号: 465251
• 分子式: C13H12ClN3O2
• 平均质量: 277.70628
• 单一同位素质量: 277.06180432
• SMILES: c1c(=O)[nH]cnc1CNC(=O)Cc1cc(Cl)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)NCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C13H12ClN3O2/c14-10-3-1-2-9(4-10)5-12(18)15-7-11-6-13(19)17-8-16-11/h1-4,6,8H,5,7H2,(H,15,18)(H,16,17,19)
• InChIKey: IWUXPUMXZKUANK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4222555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7476754
• LogD (pH = 7.4): 0.744093
• Log P: 0.74772936
• 摩尔折射率: 72.85 cm^3
• 极化性: 27.30341 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: 0.0
• LOG S: -2.54
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4