2-{[3-(4-methoxyphenyl)-2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl]oxy}acetic acid

• ChemBase编号: 219915
• 分子式: C18H16N2O5
• 平均质量: 340.33004
• 单一同位素质量: 340.10592162
• SMILES: c1(=O)n(c(nc2c1cc(OCC(=O)O)cc2)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(C)nc2c(c1=O)cc(cc2)OCC(=O)O
• InChI: InChI=1S/C18H16N2O5/c1-11-19-16-8-7-14(25-10-17(21)22)9-15(16)18(23)20(11)12-3-5-13(24-2)6-4-12/h3-9H,10H2,1-2H3,(H,21,22)
• InChIKey: NKLOLAURIDRRQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-methoxyphenyl)-2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl]oxy}acetic acid
• IUPAC传统名: {[3-(4-methoxyphenyl)-2-methyl-4-oxoquinazolin-6-yl]oxy}acetic acid

登记号

• PubChem SID: 164275825
• PubChem CID: 17571784

理论计算性质

• Acid pKa: 2.7249072
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8878427
• LogD (pH = 7.4): -1.6817769
• Log P: 1.8177158
• 摩尔折射率: 91.0752 cm^3
• 极化性: 34.029716 Å^3
• 极化表面积: 88.43 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: Derivatives & analogs of Natural Compounds