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

• ChemBase编号: 226279
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: n1c(c(=O)[nH]c2c1cccc2)CCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)CCc1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C21H23N3O4/c1-27-18-9-7-14(13-19(18)28-2)11-12-22-20(25)10-8-17-21(26)24-16-6-4-3-5-15(16)23-17/h3-7,9,13H,8,10-12H2,1-2H3,(H,22,25)(H,24,26)
• InChIKey: RTUICHJKWGCRGO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282189
• PubChem CID: 7998991

理论计算性质

• Acid pKa: 11.5446
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1683042
• LogD (pH = 7.4): 2.1683133
• Log P: 2.1683433
• 摩尔折射率: 108.8608 cm^3
• 极化性: 40.24413 Å^3
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 8
• 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