6-{4-[(dimethylamino)methyl]phenyl}-2-methylquinoline-4-carboxylic acid

• ChemBase编号: 729920
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: c12c(C(=O)O)cc(nc1ccc(c2)c1ccc(CN(C)C)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)c1ccc2c(c1)c(cc(n2)C)C(=O)O)C
• InChI: InChI=1S/C20H20N2O2/c1-13-10-18(20(23)24)17-11-16(8-9-19(17)21-13)15-6-4-14(5-7-15)12-22(2)3/h4-11H,12H2,1-3H3,(H,23,24)
• InChIKey: XGPNUGLDAWCVNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(dimethylamino)methyl]phenyl}-2-methylquinoline-4-carboxylic acid
• IUPAC传统名: 6-{4-[(dimethylamino)methyl]phenyl}-2-methylquinoline-4-carboxylic acid
• 别名: 6-{4-[(dimethylamino)methyl]phenyl}-2-methylquinoline-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7098796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77248615
• LogD (pH = 7.4): 0.7669406
• Log P: 0.7763242
• 摩尔折射率: 95.5059 cm^3
• 极化性: 39.129093 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.36
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4