N-[2-(1H-indol-3-yl)ethyl]-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetamide

• ChemBase编号: 225960
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cn1c(=O)c(C)nc2c1cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N4O2/c1-14-21(27)25(19-9-5-4-8-18(19)24-14)13-20(26)22-11-10-15-12-23-17-7-3-2-6-16(15)17/h2-9,12,23H,10-11,13H2,1H3,(H,22,26)
• InChIKey: BRPFNKUQULCZKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-(3-methyl-2-oxoquinoxalin-1-yl)acetamide

登记号

• PubChem SID: 164281870
• PubChem CID: 50768077

理论计算性质

• Acid pKa: 15.03489
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0996184
• LogD (pH = 7.4): 2.0996342
• Log P: 2.0996344
• 摩尔折射率: 105.3281 cm^3
• 极化性: 40.400566 Å^3
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 5
• 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