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

• ChemBase编号: 560991
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c12c(c(cc(n1)CNCC(=O)N)O)c(ccc2C)C
• Canonical SMILES: Cc1ccc(c2c1nc(CNCC(=O)N)cc2O)C
• InChI: InChI=1S/C14H17N3O2/c1-8-3-4-9(2)14-13(8)11(18)5-10(17-14)6-16-7-12(15)19/h3-5,16H,6-7H2,1-2H3,(H2,15,19)(H,17,18)
• InChIKey: KMQQPGOVMZLGLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.358414
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.16565278
• LogD (pH = 7.4): 1.0623071
• Log P: 1.1650393
• 摩尔折射率: 72.6752 cm^3
• 极化性: 29.332249 Å^3
• 极化表面积: 88.24 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: 3
• Log P: 1.55
• LOG S: -2.42
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4