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

• ChemBase编号: 217244
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: N1(C(=O)NCC(=O)NCCc2c[nH]c3c2cccc3)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C(CNC(=O)N1CC(=O)Nc2c1cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N5O3/c27-19(22-10-9-14-11-23-16-6-2-1-5-15(14)16)12-24-21(29)26-13-20(28)25-17-7-3-4-8-18(17)26/h1-8,11,23H,9-10,12-13H2,(H,22,27)(H,24,29)(H,25,28)
• InChIKey: WLMNOQLTEBGVAO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273154
• PubChem CID: 8016641

理论计算性质

• Acid pKa: 12.288378
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.91080517
• LogD (pH = 7.4): 0.9107999
• Log P: 0.9108052
• 摩尔折射率: 109.1718 cm^3
• 极化性: 42.020065 Å^3
• 极化表面积: 106.33 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