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

• ChemBase编号: 725224
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c12c(c(cc(n1)CNCCCC(=O)NC)O)c(ccc2C)C
• Canonical SMILES: CNC(=O)CCCNCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C17H23N3O2/c1-11-6-7-12(2)17-16(11)14(21)9-13(20-17)10-19-8-4-5-15(22)18-3/h6-7,9,19H,4-5,8,10H2,1-3H3,(H,18,22)(H,20,21)
• InChIKey: NTSTVNBBJWLKRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.449982
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.768747
• LogD (pH = 7.4): 0.93630207
• Log P: 1.9143894
• 摩尔折射率: 87.0263 cm^3
• 极化性: 34.86563 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: 1.93
• LOG S: -3.05
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6