methyl 4-(3-hydroxyphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase编号: 311130
• 分子式: C14H16N2O4
• 平均质量: 276.28784
• 单一同位素质量: 276.111007
• SMILES: C1(=C(N(C(=O)NC1c1cc(O)ccc1)C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)N(C(=O)NC1c1cccc(c1)O)C
• InChI: InChI=1S/C14H16N2O4/c1-8-11(13(18)20-3)12(15-14(19)16(8)2)9-5-4-6-10(17)7-9/h4-7,12,17H,1-3H3,(H,15,19)
• InChIKey: APTLCCHLQRUOLE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 301319-88-0
• MDL号: MFCD00718126

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8035493
• LogD (pH = 7.4): 0.799193
• Log P: 0.80360514
• 摩尔折射率: 73.5629 cm^3
• 极化性: 27.844337 Å^3
• 极化表面积: 78.87 Å^2