4-{[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}-N-methylbutanamide

• ChemBase编号: 528400
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c12c(nc(cc1O)CNCCCC(=O)NC)ccc(c2)C
• Canonical SMILES: CNC(=O)CCCNCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H21N3O2/c1-11-5-6-14-13(8-11)15(20)9-12(19-14)10-18-7-3-4-16(21)17-2/h5-6,8-9,18H,3-4,7,10H2,1-2H3,(H,17,21)(H,19,20)
• InChIKey: XEPKDKHMZAVHPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}-N-methylbutanamide
• IUPAC传统名: 4-{[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}-N-methylbutanamide
• 别名: 4-{[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 10.357032
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2638037
• LogD (pH = 7.4): 0.44281772
• Log P: 1.400968
• 摩尔折射率: 81.9851 cm^3
• 极化性: 33.09919 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.47
• LOG S: -2.55
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6