ethyl 6-ethyl-2-methylquinoline-3-carboxylate

• ChemBase编号: 806638
• 分子式: C15H17NO2
• 平均质量: 243.30098
• 单一同位素质量: 243.12592879
• SMILES: c1cc2c(cc1CC)cc(c(n2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2cc(CC)ccc2nc1C
• InChI: InChI=1S/C15H17NO2/c1-4-11-6-7-14-12(8-11)9-13(10(3)16-14)15(17)18-5-2/h6-9H,4-5H2,1-3H3
• InChIKey: ZCSLMAZHOOCIJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-ethyl-2-methylquinoline-3-carboxylate
• IUPAC传统名: ethyl 6-ethyl-2-methylquinoline-3-carboxylate
• 别名: 6-ETHYL-2-METHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

登记号

• CAS号: 892874-68-9

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5725398
• LogD (pH = 7.4): 3.5804439
• Log P: 3.5805457
• 摩尔折射率: 70.9869 cm^3
• 极化性: 28.599035 Å^3
• 极化表面积: 39.19 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

• 纯度: 98%