2-(6-bromo-1H-indol-1-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

• ChemBase编号: 224060
• 分子式: C15H15BrN4O
• 平均质量: 347.2098
• 单一同位素质量: 346.04292312
• SMILES: n1(c2c(cc1)ccc(c2)Br)CC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(Cn1ccc2c1cc(Br)cc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H15BrN4O/c16-12-2-1-11-4-6-20(14(11)7-12)9-15(21)18-5-3-13-8-17-10-19-13/h1-2,4,6-8,10H,3,5,9H2,(H,17,19)(H,18,21)
• InChIKey: UOGPZVDNYQUVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-bromo-1H-indol-1-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(6-bromoindol-1-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

登记号

• PubChem SID: 164279970
• PubChem CID: 49652702

理论计算性质

• Acid pKa: 13.086917
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0945411
• LogD (pH = 7.4): 1.8316141
• Log P: 1.883641
• 摩尔折射率: 84.2121 cm^3
• 极化性: 33.225376 Å^3
• 极化表面积: 62.71 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