ethyl 2-chloro-6-methyl-4-[(4-methylphenyl)sulfanyl]pyridine-3-carboxylate

• ChemBase编号: 86667
• 分子式: C16H16ClNO2S
• 平均质量: 321.82174
• 单一同位素质量: 321.05902744
• SMILES: n1c(cc(c(c1Cl)C(=O)OCC)Sc1ccc(cc1)C)C
• Canonical SMILES: CCOC(=O)c1c(Sc2ccc(cc2)C)cc(nc1Cl)C
• InChI: InChI=1S/C16H16ClNO2S/c1-4-20-16(19)14-13(9-11(3)18-15(14)17)21-12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3
• InChIKey: NYPCRCWJQIOQPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-chloro-6-methyl-4-[(4-methylphenyl)sulfanyl]pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-chloro-6-methyl-4-[(4-methylphenyl)sulfanyl]pyridine-3-carboxylate
• 别名: ethyl 2-chloro-6-methyl-4-[(4-methylphenyl)thio]nicotinate

登记号

• MDL号: MFCD00209027
• PubChem SID: 162073783
• PubChem CID: 2799802

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7736163
• LogD (pH = 7.4): 4.773621
• Log P: 4.773621
• 摩尔折射率: 88.8579 cm^3
• 极化性: 33.811012 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true