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

• ChemBase编号: 547465
• 分子式: C15H16ClN3O3
• 平均质量: 321.75884
• 单一同位素质量: 321.08801907
• SMILES: c1(=O)n(CC(=O)NCCOCc2ccc(Cl)cc2)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C15H16ClN3O3/c16-13-4-2-12(3-5-13)11-22-9-7-17-14(20)10-19-8-1-6-18-15(19)21/h1-6,8H,7,9-11H2,(H,17,20)
• InChIKey: LMNOWVWXDYNYQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.433358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75352854
• LogD (pH = 7.4): 0.75352865
• Log P: 0.75352865
• 摩尔折射率: 83.2399 cm^3
• 极化性: 31.692219 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.2
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7