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

• ChemBase编号: 225900
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: n1(c(=O)c(nc2c1cccc2)CCC(=O)NCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CNC(=O)CCc2nc3ccccc3n(c2=O)C)ccc1OC
• InChI: InChI=1S/C21H23N3O4/c1-24-17-7-5-4-6-15(17)23-16(21(24)26)9-11-20(25)22-13-14-8-10-18(27-2)19(12-14)28-3/h4-8,10,12H,9,11,13H2,1-3H3,(H,22,25)
• InChIKey: OMKPQNUQJMDPGJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281810
• PubChem CID: 71691911

理论计算性质

• Acid pKa: 15.035229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7437093
• LogD (pH = 7.4): 1.7437476
• Log P: 1.7437481
• 摩尔折射率: 107.2217 cm^3
• 极化性: 40.241486 Å^3
• 极化表面积: 80.23 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