4-{[methyl(quinolin-3-ylmethyl)amino]methyl}benzene-1,2-diol

• ChemBase编号: 740998
• 分子式: C18H18N2O2
• 平均质量: 294.34772
• 单一同位素质量: 294.13682783
• SMILES: n1c2c(cc(c1)CN(Cc1cc(c(cc1)O)O)C)cccc2
• Canonical SMILES: CN(Cc1ccc(c(c1)O)O)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C18H18N2O2/c1-20(11-13-6-7-17(21)18(22)9-13)12-14-8-15-4-2-3-5-16(15)19-10-14/h2-10,21-22H,11-12H2,1H3
• InChIKey: OCNIHFBFZCAWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[methyl(quinolin-3-ylmethyl)amino]methyl}benzene-1,2-diol
• IUPAC传统名: 4-{[methyl(quinolin-3-ylmethyl)amino]methyl}benzene-1,2-diol
• 别名: 4-{[methyl(quinolin-3-ylmethyl)amino]methyl}benzene-1,2-diol

理论计算性质

JChem

• Acid pKa: 9.271611
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93986464
• LogD (pH = 7.4): 2.6571262
• Log P: 2.9715214
• 摩尔折射率: 87.0964 cm^3
• 极化性: 34.83667 Å^3
• 极化表面积: 56.59 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: 2
• Log P: 2.37
• LOG S: -1.78
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4