2-(4-methylphenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 684039
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: C1(=O)N(CCNC(=O)c2cc(nc3c2cccc3)c2ccc(cc2)C)CCO1
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C22H21N3O3/c1-15-6-8-16(9-7-15)20-14-18(17-4-2-3-5-19(17)24-20)21(26)23-10-11-25-12-13-28-22(25)27/h2-9,14H,10-13H2,1H3,(H,23,26)
• InChIKey: NPBFOSPKPIMGOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2-(4-methylphenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]quinoline-4-carboxamide
• 别名: 2-(4-methylphenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.264204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4447744
• LogD (pH = 7.4): 3.445016
• Log P: 3.445019
• 摩尔折射率: 105.7047 cm^3
• 极化性: 42.889313 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.45
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5