2-({[2-(furan-2-ylmethyl)-3-hydroxypropyl]amino}methyl)-6,8-dimethylquinolin-4-ol

• ChemBase编号: 635075
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c12c(nc(cc1O)CNCC(Cc1occc1)CO)c(cc(c2)C)C
• Canonical SMILES: OCC(Cc1ccco1)CNCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C20H24N2O3/c1-13-6-14(2)20-18(7-13)19(24)9-16(22-20)11-21-10-15(12-23)8-17-4-3-5-25-17/h3-7,9,15,21,23H,8,10-12H2,1-2H3,(H,22,24)
• InChIKey: CUPCUIBNUZPVEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(furan-2-ylmethyl)-3-hydroxypropyl]amino}methyl)-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-({[2-(furan-2-ylmethyl)-3-hydroxypropyl]amino}methyl)-6,8-dimethylquinolin-4-ol
• 别名: 2-({[3-(2-furyl)-2-(hydroxymethyl)propyl]amino}methyl)-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.578097
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.29278252
• LogD (pH = 7.4): 2.020782
• Log P: 2.8258917
• 摩尔折射率: 97.5834 cm^3
• 极化性: 38.812534 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.91
• LOG S: -3.16
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 7