ethyl 6-(chloromethyl)-4-(4-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase编号: 234254
• 分子式: C15H17ClN2O4
• 平均质量: 324.75948
• 单一同位素质量: 324.08768471
• SMILES: C1(=C(NC(=O)NC1c1ccc(cc1)OC)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(CCl)NC(=O)NC1c1ccc(cc1)OC
• InChI: InChI=1S/C15H17ClN2O4/c1-3-22-14(19)12-11(8-16)17-15(20)18-13(12)9-4-6-10(21-2)7-5-9/h4-7,13H,3,8H2,1-2H3,(H2,17,18,20)
• InChIKey: KRXMBPNXXZLNMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-(chloromethyl)-4-(4-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-(chloromethyl)-6-(4-methoxyphenyl)-2-oxo-3,6-dihydro-1H-pyrimidine-5-carboxylate
• 别名: ethyl 6-(chloromethyl)-4-(4-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

登记号

• MDL号: MFCD00749776
• PubChem SID: 164290164
• PubChem CID: 3349587

理论计算性质

• Acid pKa: 12.092262
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3903129
• LogD (pH = 7.4): 1.3903052
• Log P: 1.390313
• 摩尔折射率: 82.4918 cm^3
• 极化性: 31.62043 Å^3
• 极化表面积: 76.66 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: 169 - 171°C
• 疏水性(logP): 2.757

产品相关信息

• 纯度: 95%