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

• ChemBase编号: 324620
• 分子式: C15H16ClN3O3
• 平均质量: 321.75884
• 单一同位素质量: 321.08801907
• SMILES: [nH]1c(=O)cc(nc1COc1ccc(Cl)cc1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCc1nc(COc2ccc(cc2)Cl)[nH]c(=O)c1
• InChI: InChI=1S/C15H16ClN3O3/c1-10(20)17-7-6-12-8-15(21)19-14(18-12)9-22-13-4-2-11(16)3-5-13/h2-5,8H,6-7,9H2,1H3,(H,17,20)(H,18,19,21)
• InChIKey: HDGDWBUBPFEUBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.735127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5387266
• LogD (pH = 7.4): 0.52161
• Log P: 0.5389516
• 摩尔折射率: 83.4461 cm^3
• 极化性: 31.67713 Å^3
• 极化表面积: 79.79 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: 4
• 质子供体: 2
• Log P: 0.13
• LOG S: -2.97
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 6