N-[2-(1H-imidazol-4-yl)ethyl]-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 226470
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c12n(ccc2ccc(c1)C(=O)NCCc1nc[nH]c1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H16N4O/c1-19-7-5-11-2-3-12(8-14(11)19)15(20)17-6-4-13-9-16-10-18-13/h2-3,5,7-10H,4,6H2,1H3,(H,16,18)(H,17,20)
• InChIKey: QUWLOFAYQSEWPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-1-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-1-methylindole-6-carboxamide

登记号

• PubChem SID: 164282380
• PubChem CID: 71753635

理论计算性质

• Acid pKa: 13.096261
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.50538933
• LogD (pH = 7.4): 1.2424614
• Log P: 1.294488
• 摩尔折射率: 77.7609 cm^3
• 极化性: 30.220097 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4
• 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