methyl 6-methyl-2-phenylquinoline-4-carboxylate

• ChemBase编号: 192052
• 分子式: C18H15NO2
• 平均质量: 277.3172
• 单一同位素质量: 277.11027873
• SMILES: c1(c2c(nc(c1)c1ccccc1)ccc(c2)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(nc2c1cc(C)cc2)c1ccccc1
• InChI: InChI=1S/C18H15NO2/c1-12-8-9-16-14(10-12)15(18(20)21-2)11-17(19-16)13-6-4-3-5-7-13/h3-11H,1-2H3
• InChIKey: RTUIBFPUMCUVIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-methyl-2-phenylquinoline-4-carboxylate
• IUPAC传统名: methyl 6-methyl-2-phenylquinoline-4-carboxylate

登记号

• PubChem SID: 164247962
• PubChem CID: 906055

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.680581
• LogD (pH = 7.4): 4.680871
• Log P: 4.6808743
• 摩尔折射率: 81.81 cm^3
• 极化性: 34.201694 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 3
• 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