3-({[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}methyl)-N,N-dimethylbenzamide

• ChemBase编号: 766612
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c12c(c(cc(n1)CNCc1cc(C(=O)N(C)C)ccc1)O)c(ccc2C)C
• Canonical SMILES: O=C(c1cccc(c1)CNCc1cc(O)c2c(n1)c(C)ccc2C)N(C)C
• InChI: InChI=1S/C22H25N3O2/c1-14-8-9-15(2)21-20(14)19(26)11-18(24-21)13-23-12-16-6-5-7-17(10-16)22(27)25(3)4/h5-11,23H,12-13H2,1-4H3,(H,24,26)
• InChIKey: HYIMYXDVTOZPDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}methyl)-N,N-dimethylbenzamide
• IUPAC传统名: 3-({[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}methyl)-N,N-dimethylbenzamide
• 别名: 3-({[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}methyl)-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 10.362691
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8302075
• LogD (pH = 7.4): 3.3042595
• Log P: 3.5164642
• 摩尔折射率: 108.2528 cm^3
• 极化性: 42.414524 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.23
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5