N,8-dimethyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 836759
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(c(=O)c2c([nH]c1)c(ccc2)C)C(=O)N(Cc1c(OCC(C)C)cccc1)C
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)c1c[nH]c2c(c1=O)cccc2C)C)C
• InChI: InChI=1S/C23H26N2O3/c1-15(2)14-28-20-11-6-5-9-17(20)13-25(4)23(27)19-12-24-21-16(3)8-7-10-18(21)22(19)26/h5-12,15H,13-14H2,1-4H3,(H,24,26)
• InChIKey: RUSQXJGLHUXGLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N,8-dimethyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-4-oxo-1H-quinoline-3-carboxamide
• 别名: N-(2-isobutoxybenzyl)-N,8-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.0237875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5008707
• LogD (pH = 7.4): 4.4145694
• Log P: 4.502109
• 摩尔折射率: 112.5698 cm^3
• 极化性: 42.200386 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.0
• LOG S: -4.52
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6