ethyl 6-(chloromethyl)-4-[2-(difluoromethoxy)phenyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase编号: 252330
• 分子式: C15H15ClF2N2O4
• 平均质量: 360.7404064
• 单一同位素质量: 360.06884109
• SMILES: C1(=C(NC(=O)NC1c1c(OC(F)F)cccc1)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(CCl)NC(=O)NC1c1ccccc1OC(F)F
• InChI: InChI=1S/C15H15ClF2N2O4/c1-2-23-13(21)11-9(7-16)19-15(22)20-12(11)8-5-3-4-6-10(8)24-14(17)18/h3-6,12,14H,2,7H2,1H3,(H2,19,20,22)
• InChIKey: IGNOFDUGPADPLG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08444290
• PubChem SID: 164308240
• PubChem CID: 16227170

理论计算性质

• Acid pKa: 11.266675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3170705
• LogD (pH = 7.4): 2.317019
• Log P: 2.3170712
• 摩尔折射率: 82.5007 cm^3
• 极化性: 31.265005 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.203

产品相关信息

• 纯度: 95%