N-[2-(1H-indol-3-yl)ethyl]-3-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]propanamide

• ChemBase编号: 217308
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: N1(C(=O)NCCC(=O)NCCc2c[nH]c3c2cccc3)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCNC(=O)N1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C22H23N5O3/c28-20(23-11-9-15-13-25-17-6-2-1-5-16(15)17)10-12-24-22(30)27-14-21(29)26-18-7-3-4-8-19(18)27/h1-8,13,25H,9-12,14H2,(H,23,28)(H,24,30)(H,26,29)
• InChIKey: NMPVEWXFMQLRFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-3-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]propanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-3-(3-oxo-2,4-dihydroquinoxaline-1-carbonylamino)propanamide

登记号

• PubChem SID: 164273218
• PubChem CID: 8016683

理论计算性质

• Acid pKa: 12.288831
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.1478179
• LogD (pH = 7.4): 1.1478126
• Log P: 1.147818
• 摩尔折射率: 113.8712 cm^3
• 极化性: 43.8607 Å^3
• 极化表面积: 106.33 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