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

• ChemBase编号: 217912
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: N1(C(=O)NCCCC(=O)NCCc2c[nH]c3c2cccc3)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCCNC(=O)N1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C23H25N5O3/c29-21(24-13-11-16-14-26-18-7-2-1-6-17(16)18)10-5-12-25-23(31)28-15-22(30)27-19-8-3-4-9-20(19)28/h1-4,6-9,14,26H,5,10-13,15H2,(H,24,29)(H,25,31)(H,27,30)
• InChIKey: DUMPOWFXKQNVHY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273822
• PubChem CID: 16407901

理论计算性质

• Acid pKa: 12.28882
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.4364787
• LogD (pH = 7.4): 1.4364738
• Log P: 1.4364792
• 摩尔折射率: 118.6262 cm^3
• 极化性: 45.701794 Å^3
• 极化表面积: 106.33 Å^2
• 可自由旋转的化学键: 7
• 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