N-[2-(3-methylphenyl)ethyl]-3-(2-oxo-1,2-dihydroquinolin-3-yl)propanamide

• ChemBase编号: 245661
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c1(=O)[nH]c2c(cc1CCC(=O)NCCc1cc(ccc1)C)cccc2
• Canonical SMILES: O=C(CCc1cc2ccccc2[nH]c1=O)NCCc1cccc(c1)C
• InChI: InChI=1S/C21H22N2O2/c1-15-5-4-6-16(13-15)11-12-22-20(24)10-9-18-14-17-7-2-3-8-19(17)23-21(18)25/h2-8,13-14H,9-12H2,1H3,(H,22,24)(H,23,25)
• InChIKey: SESBGWPELNSJLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylphenyl)ethyl]-3-(2-oxo-1,2-dihydroquinolin-3-yl)propanamide
• IUPAC传统名: N-[2-(3-methylphenyl)ethyl]-3-(2-oxo-1H-quinolin-3-yl)propanamide
• 别名: N-[2-(3-methylphenyl)ethyl]-3-(2-oxo-1,2-dihydroquinolin-3-yl)propanamide

登记号

• MDL号: MFCD16937234
• PubChem SID: 164301571
• PubChem CID: 71684106

理论计算性质

• Acid pKa: 13.696366
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.504877
• LogD (pH = 7.4): 3.5048773
• Log P: 3.5048776
• 摩尔折射率: 101.6314 cm^3
• 极化性: 37.932426 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.285

产品相关信息

• 纯度: 95%