6-methyl-N-(2-methylpropyl)-2-oxo-N-(3-phenylprop-2-yn-1-yl)-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 486171
• 分子式: C24H24N2O2
• 平均质量: 372.45956
• 单一同位素质量: 372.18377802
• SMILES: c1(C(=O)N(CC(C)C)CC#Cc2ccccc2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: CC(CN(C(=O)c1cc(=O)[nH]c2c1cc(C)cc2)CC#Cc1ccccc1)C
• InChI: InChI=1S/C24H24N2O2/c1-17(2)16-26(13-7-10-19-8-5-4-6-9-19)24(28)21-15-23(27)25-22-12-11-18(3)14-20(21)22/h4-6,8-9,11-12,14-15,17H,13,16H2,1-3H3,(H,25,27)
• InChIKey: CYMFVPPBBSSIND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-(2-methylpropyl)-2-oxo-N-(3-phenylprop-2-yn-1-yl)-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 6-methyl-N-(2-methylpropyl)-2-oxo-N-(3-phenylprop-2-yn-1-yl)-1H-quinoline-4-carboxamide
• 别名: N-isobutyl-6-methyl-2-oxo-N-(3-phenylprop-2-yn-1-yl)-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.628821
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6846805
• LogD (pH = 7.4): 4.6846805
• Log P: 4.684681
• 摩尔折射率: 111.9239 cm^3
• 极化性: 42.34794 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.86
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 6