methyl 4-(4-chlorophenyl)-6-(2-methoxy-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase编号: 43549
• 分子式: C15H15ClN2O5
• 平均质量: 338.743
• 单一同位素质量: 338.06694927
• SMILES: C1(=C(NC(=O)NC1c1ccc(cc1)Cl)CC(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(NC(=O)NC1c1ccc(cc1)Cl)CC(=O)OC
• InChI: InChI=1S/C15H15ClN2O5/c1-22-11(19)7-10-12(14(20)23-2)13(18-15(21)17-10)8-3-5-9(16)6-4-8/h3-6,13H,7H2,1-2H3,(H2,17,18,21)
• InChIKey: SGMUUQPDBFGVJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-chlorophenyl)-6-(2-methoxy-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC传统名: methyl 4-(4-chlorophenyl)-6-(2-methoxy-2-oxoethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• 别名: methyl 4-(4-chlorophenyl)-6-(2-methoxy-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate; Methyl 4-(4-chlorophenyl)-6-(2-methoxy-2-oxoethyl) -2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate; Methyl 4-(4-chlorophenyl)-6-(2-methoxy-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

登记号

• MDL号: MFCD09817438
• PubChem SID: 162048312
• PubChem CID: 24213839

理论计算性质

• Acid pKa: 12.208926
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.99162114
• LogD (pH = 7.4): 0.99161524
• Log P: 0.9916212
• 摩尔折射率: 82.2946 cm^3
• 极化性: 31.814095 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 164 - 165 °C; 164-165°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%