N-(6-hydroxy-6-methylheptan-2-yl)-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 500582
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)NC(CCCC(O)(C)C)C
• Canonical SMILES: CC(NC(=O)c1cc(C)nc2c1cccc2C)CCCC(O)(C)C
• InChI: InChI=1S/C20H28N2O2/c1-13-8-6-10-16-17(12-15(3)21-18(13)16)19(23)22-14(2)9-7-11-20(4,5)24/h6,8,10,12,14,24H,7,9,11H2,1-5H3,(H,22,23)
• InChIKey: XGQFVZHUTKOJNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-hydroxy-6-methylheptan-2-yl)-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-(6-hydroxy-6-methylheptan-2-yl)-2,8-dimethylquinoline-4-carboxamide
• 别名: N-(5-hydroxy-1,5-dimethylhexyl)-2,8-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.360772
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2913077
• LogD (pH = 7.4): 3.2954707
• Log P: 3.2955241
• 摩尔折射率: 97.4662 cm^3
• 极化性: 38.679447 Å^3
• 极化表面积: 62.22 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: 3
• 质子供体: 2
• Log P: 3.64
• LOG S: -4.7
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6