methyl 6-(chloromethyl)-1-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase编号: 255214
• 分子式: C14H15ClN2O3
• 平均质量: 294.7335
• 单一同位素质量: 294.07712003
• SMILES: C1(=C(N(C(=O)NC1c1ccccc1)C)CCl)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(CCl)N(C(=O)NC1c1ccccc1)C
• InChI: InChI=1S/C14H15ClN2O3/c1-17-10(8-15)11(13(18)20-2)12(16-14(17)19)9-6-4-3-5-7-9/h3-7,12H,8H2,1-2H3,(H,16,19)
• InChIKey: RGVQYRBRALOHMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(chloromethyl)-1-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC传统名: methyl 6-(chloromethyl)-1-methyl-2-oxo-4-phenyl-3,4-dihydropyrimidine-5-carboxylate
• 别名: methyl 6-(chloromethyl)-1-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

登记号

• MDL号: MFCD09971489
• PubChem SID: 164311124
• PubChem CID: 42948577

理论计算性质

• Acid pKa: 12.36767
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4148523
• LogD (pH = 7.4): 1.4148482
• Log P: 1.4148524
• 摩尔折射率: 76.1767 cm^3
• 极化性: 29.073141 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.78

产品相关信息

• 纯度: 95%