4-oxo-N-(3-phenylprop-2-yn-1-yl)-N-propyl-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 751855
• 分子式: C22H20N2O2
• 平均质量: 344.4064
• 单一同位素质量: 344.15247789
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cc(=O)c2c([nH]1)cccc2)CC#Cc1ccccc1
• InChI: InChI=1S/C22H20N2O2/c1-2-14-24(15-8-11-17-9-4-3-5-10-17)22(26)20-16-21(25)18-12-6-7-13-19(18)23-20/h3-7,9-10,12-13,16H,2,14-15H2,1H3,(H,23,25)
• InChIKey: FLVSDVIBJSRPRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.248406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.294874
• LogD (pH = 7.4): 4.2410874
• Log P: 4.2956133
• 摩尔折射率: 103.4567 cm^3
• 极化性: 38.662624 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: 1.71
• LOG S: -3.17
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 6