4-hydroxy-2-{[(2-hydroxyethyl)[(2-methylphenyl)methyl]amino]methyl}quinoline-6-carboxamide

• ChemBase编号: 757914
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c12c(nc(cc2O)CN(Cc2c(C)cccc2)CCO)ccc(c1)C(=O)N
• Canonical SMILES: OCCN(Cc1ccccc1C)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C21H23N3O3/c1-14-4-2-3-5-16(14)12-24(8-9-25)13-17-11-20(26)18-10-15(21(22)27)6-7-19(18)23-17/h2-7,10-11,25H,8-9,12-13H2,1H3,(H2,22,27)(H,23,26)
• InChIKey: UCDMLOZWFODKMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-{[(2-hydroxyethyl)[(2-methylphenyl)methyl]amino]methyl}quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-{[(2-hydroxyethyl)[(2-methylphenyl)methyl]amino]methyl}quinoline-6-carboxamide
• 别名: 4-hydroxy-2-{[(2-hydroxyethyl)(2-methylbenzyl)amino]methyl}quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.615905
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7976226
• LogD (pH = 7.4): 2.1022696
• Log P: 2.2486365
• 摩尔折射率: 105.0052 cm^3
• 极化性: 41.249397 Å^3
• 极化表面积: 99.68 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: 2.99
• LOG S: -4.42
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 7