N-[4-(4-methoxyphenyl)butan-2-yl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 769710
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(C(=O)NC(CCc2ccc(cc2)OC)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: COc1ccc(cc1)CCC(NC(=O)c1cc(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H22N2O3/c1-14(7-8-15-9-11-16(26-2)12-10-15)22-21(25)18-13-20(24)23-19-6-4-3-5-17(18)19/h3-6,9-14H,7-8H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: WVTUQNIJAQVUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-methoxyphenyl)butan-2-yl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[4-(4-methoxyphenyl)butan-2-yl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[3-(4-methoxyphenyl)-1-methylpropyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.371274
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2215693
• LogD (pH = 7.4): 3.2215693
• Log P: 3.2215698
• 摩尔折射率: 102.8479 cm^3
• 极化性: 38.67022 Å^3
• 极化表面积: 67.43 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: 2.96
• LOG S: -4.28
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 6