N-[2-(1H-indol-3-yl)ethyl]-3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanamide

• ChemBase编号: 226043
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1(c(=O)c(nc2c1cccc2)CCC(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(CCc1nc2ccccc2n(c1=O)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N4O2/c1-26-20-9-5-4-8-18(20)25-19(22(26)28)10-11-21(27)23-13-12-15-14-24-17-7-3-2-6-16(15)17/h2-9,14,24H,10-13H2,1H3,(H,23,27)
• InChIKey: VFEHIXZBBQCRBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-3-(4-methyl-3-oxoquinoxalin-2-yl)propanamide

登记号

• PubChem SID: 164281953
• PubChem CID: 71692027

理论计算性质

• Acid pKa: 15.504353
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.446475
• LogD (pH = 7.4): 2.4465134
• Log P: 2.446514
• 摩尔折射率: 110.1368 cm^3
• 极化性: 42.24521 Å^3
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 6
• 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