2-[({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]-5,8-dimethylquinolin-4-ol

• ChemBase编号: 766084
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n(cnn1)CCOC)CN(Cc1nc2c(c(c1)O)c(ccc2C)C)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1cc(O)c2c(n1)c(C)ccc2C)C
• InChI: InChI=1S/C19H25N5O2/c1-13-5-6-14(2)19-18(13)16(25)9-15(21-19)10-23(3)11-17-22-20-12-24(17)7-8-26-4/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,21,25)
• InChIKey: PVHDJSGAFMBOFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]-5,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-[({[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]-5,8-dimethylquinolin-4-ol
• 别名: 2-{[{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino]methyl}-5,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.354592
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.681941
• LogD (pH = 7.4): 1.7706962
• Log P: 1.772465
• 摩尔折射率: 103.1139 cm^3
• 极化性: 39.78418 Å^3
• 极化表面积: 76.3 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: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.02
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7