6-methoxy-2-methylquinoline-3-carboxamide

• ChemBase编号: 193775
• 分子式: C12H12N2O2
• 平均质量: 216.23588
• 单一同位素质量: 216.08987763
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)C)C(=O)N
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)C)C(=O)N
• InChI: InChI=1S/C12H12N2O2/c1-7-10(12(13)15)6-8-5-9(16-2)3-4-11(8)14-7/h3-6H,1-2H3,(H2,13,15)
• InChIKey: GKNDSJXHACKGDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-methylquinoline-3-carboxamide
• IUPAC传统名: 6-methoxy-2-methylquinoline-3-carboxamide

登记号

• PubChem SID: 164249685
• PubChem CID: 612228

理论计算性质

• Acid pKa: 14.211806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94089115
• LogD (pH = 7.4): 0.955056
• Log P: 0.95523965
• 摩尔折射率: 60.1124 cm^3
• 极化性: 24.055382 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds