2-(1H-indol-3-yl)-N-[2-(5-methoxy-1H-indol-1-yl)ethyl]acetamide

• ChemBase编号: 226614
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)NCCn1c2c(cc1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)ccn2CCNC(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c1-26-17-6-7-20-15(12-17)8-10-24(20)11-9-22-21(25)13-16-14-23-19-5-3-2-4-18(16)19/h2-8,10,12,14,23H,9,11,13H2,1H3,(H,22,25)
• InChIKey: CQRMAJGEIKYLAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-N-[2-(5-methoxy-1H-indol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(1H-indol-3-yl)-N-[2-(5-methoxyindol-1-yl)ethyl]acetamide

登记号

• PubChem SID: 164282524
• PubChem CID: 52026864

理论计算性质

• Acid pKa: 15.610147
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0929773
• LogD (pH = 7.4): 3.0929773
• Log P: 3.0929773
• 摩尔折射率: 101.7064 cm^3
• 极化性: 41.48483 Å^3
• 极化表面积: 59.05 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