N-[2-(4-methoxyphenyl)ethyl]-3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanamide

• ChemBase编号: 225857
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1(c(=O)c(nc2c1cccc2)CCC(=O)NCCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCc1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C21H23N3O3/c1-24-19-6-4-3-5-17(19)23-18(21(24)26)11-12-20(25)22-14-13-15-7-9-16(27-2)10-8-15/h3-10H,11-14H2,1-2H3,(H,22,25)
• InChIKey: UIYSSJXMNWXVBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-3-(4-methyl-3-oxoquinoxalin-2-yl)propanamide

登记号

• PubChem SID: 164281767
• PubChem CID: 71691872

理论计算性质

• Acid pKa: 15.378961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1900418
• LogD (pH = 7.4): 2.1900802
• Log P: 2.1900806
• 摩尔折射率: 105.5135 cm^3
• 极化性: 39.55415 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds