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

• ChemBase编号: 226437
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: n1(c(=O)c(nc2c1cccc2)CCC(=O)NCCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)CCc1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C22H25N3O4/c1-25-18-7-5-4-6-16(18)24-17(22(25)27)9-11-21(26)23-13-12-15-8-10-19(28-2)20(14-15)29-3/h4-8,10,14H,9,11-13H2,1-3H3,(H,23,26)
• InChIKey: BLMTVZLTDFGNTJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282347
• PubChem CID: 71692379

理论计算性质

• Acid pKa: 15.262508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0323706
• LogD (pH = 7.4): 2.032409
• Log P: 2.0324094
• 摩尔折射率: 111.9767 cm^3
• 极化性: 42.081528 Å^3
• 极化表面积: 80.23 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