methyl 6-methyl-2-oxo-4-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase编号: 193050
• 分子式: C15H16N2O3
• 平均质量: 272.29914
• 单一同位素质量: 272.11609238
• SMILES: C1(=C(NC(=O)NC1/C=C/c1ccccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)NC(=O)NC1/C=C/c1ccccc1
• InChI: InChI=1S/C15H16N2O3/c1-10-13(14(18)20-2)12(17-15(19)16-10)9-8-11-6-4-3-5-7-11/h3-9,12H,1-2H3,(H2,16,17,19)/b9-8+
• InChIKey: BUBDVBJYVPMWEM-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-methyl-2-oxo-4-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC传统名: methyl 4-methyl-2-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-1H-pyrimidine-5-carboxylate

登记号

• PubChem SID: 164248960
• PubChem CID: 5734620

理论计算性质

• Acid pKa: 12.661705
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.49341
• LogD (pH = 7.4): 1.493408
• Log P: 1.4934101
• 摩尔折射率: 77.0039 cm^3
• 极化性: 28.87806 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds