3-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl](methyl)amino}-N-methylbutanamide

• ChemBase编号: 742157
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c12c(nc(cc1O)CN(C(CC(=O)NC)C)C)c(cc(c2)C)C
• Canonical SMILES: CNC(=O)CC(N(Cc1cc(O)c2c(n1)c(C)cc(c2)C)C)C
• InChI: InChI=1S/C18H25N3O2/c1-11-6-12(2)18-15(7-11)16(22)9-14(20-18)10-21(5)13(3)8-17(23)19-4/h6-7,9,13H,8,10H2,1-5H3,(H,19,23)(H,20,22)
• InChIKey: YKUOLXSJKJWHKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl](methyl)amino}-N-methylbutanamide
• IUPAC传统名: 3-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl](methyl)amino}-N-methylbutanamide
• 别名: 3-[[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl](methyl)amino]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 10.551003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2680835
• LogD (pH = 7.4): 1.9613903
• Log P: 2.4253511
• 摩尔折射率: 91.9848 cm^3
• 极化性: 36.710335 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.73
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5