N-butyl-N-(4-hydroxybutyl)-2,7-dimethylquinoline-4-carboxamide

• ChemBase编号: 560639
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(C(=O)N(CCCC)CCCCO)c2c(nc(c1)C)cc(cc2)C
• Canonical SMILES: OCCCCN(C(=O)c1cc(C)nc2c1ccc(c2)C)CCCC
• InChI: InChI=1S/C20H28N2O2/c1-4-5-10-22(11-6-7-12-23)20(24)18-14-16(3)21-19-13-15(2)8-9-17(18)19/h8-9,13-14,23H,4-7,10-12H2,1-3H3
• InChIKey: SYISXXXUHGXDCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-(4-hydroxybutyl)-2,7-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-butyl-N-(4-hydroxybutyl)-2,7-dimethylquinoline-4-carboxamide
• 别名: N-butyl-N-(4-hydroxybutyl)-2,7-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2754228
• LogD (pH = 7.4): 3.2846844
• Log P: 3.2848039
• 摩尔折射率: 98.1597 cm^3
• 极化性: 38.67764 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.22
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 8