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

• ChemBase编号: 191896
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: C1(=C(NC(=O)N[C@@H]1/C=C/c1c(OC)cccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)NC(=O)N[C@@H]1/C=C/c1ccccc1OC
• InChI: InChI=1S/C16H18N2O4/c1-10-14(15(19)22-3)12(18-16(20)17-10)9-8-11-6-4-5-7-13(11)21-2/h4-9,12H,1-3H3,(H2,17,18,20)/b9-8+/t12-/m1/s1
• InChIKey: OBWUWGXJXZERGL-IDVQTMNDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247806
• PubChem CID: 799328

理论计算性质

• Acid pKa: 12.6286335
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3357388
• LogD (pH = 7.4): 1.3357365
• Log P: 1.3357388
• 摩尔折射率: 83.4671 cm^3
• 极化性: 31.411608 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds