(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanoic acid

• ChemBase编号: 209836
• 分子式: C18H16N2O4
• 平均质量: 324.33064
• 单一同位素质量: 324.111007
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=c1n([C@H](C(=O)O)Cc2ccccc2)c(=O)c2c(n1C)cccc2
• InChI: InChI=1S/C18H16N2O4/c1-19-14-10-6-5-9-13(14)16(21)20(18(19)24)15(17(22)23)11-12-7-3-2-4-8-12/h2-10,15H,11H2,1H3,(H,22,23)/t15-/m0/s1
• InChIKey: ZNXKQDPGHAYKBF-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoic acid

登记号

• PubChem SID: 164265746
• PubChem CID: 1788428

理论计算性质

• Acid pKa: 3.5487456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5929987
• LogD (pH = 7.4): -0.8224832
• Log P: 2.5377636
• 摩尔折射率: 86.9862 cm^3
• 极化性: 32.970047 Å^3
• 极化表面积: 77.92 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