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

• ChemBase编号: 728683
• 分子式: C15H15Cl2N3O2
• 平均质量: 340.2045
• 单一同位素质量: 339.0541321
• SMILES: c1([nH]c(=O)cc(n1)CCNC(=O)C)Cc1c(Cl)cccc1Cl
• Canonical SMILES: CC(=O)NCCc1cc(=O)[nH]c(n1)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H15Cl2N3O2/c1-9(21)18-6-5-10-7-15(22)20-14(19-10)8-11-12(16)3-2-4-13(11)17/h2-4,7H,5-6,8H2,1H3,(H,18,21)(H,19,20,22)
• InChIKey: XJWLHDUERIZFTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.71141
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4601948
• LogD (pH = 7.4): 1.442143
• Log P: 1.4604325
• 摩尔折射率: 87.0107 cm^3
• 极化性: 32.89472 Å^3
• 极化表面积: 70.56 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: 2
• Log P: 1.08
• LOG S: -2.6
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5