2-[5-(1-ethyl-1H-indol-6-yl)-4-phenyl-1H-imidazol-1-yl]acetamide

• ChemBase编号: 497672
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc2n(ccc2cc1)CC)CC(=O)N
• Canonical SMILES: CCn1ccc2c1cc(cc2)c1n(cnc1c1ccccc1)CC(=O)N
• InChI: InChI=1S/C21H20N4O/c1-2-24-11-10-15-8-9-17(12-18(15)24)21-20(16-6-4-3-5-7-16)23-14-25(21)13-19(22)26/h3-12,14H,2,13H2,1H3,(H2,22,26)
• InChIKey: ZBKOWLFCCAKPMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-ethyl-1H-indol-6-yl)-4-phenyl-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[5-(1-ethylindol-6-yl)-4-phenylimidazol-1-yl]acetamide
• 别名: 2-[5-(1-ethyl-1H-indol-6-yl)-4-phenyl-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.261732
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.81816
• LogD (pH = 7.4): 3.025422
• Log P: 3.0290408
• 摩尔折射率: 102.326 cm^3
• 极化性: 42.894836 Å^3
• 极化表面积: 65.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.27
• LOG S: -5.36
• 极化表面积: 65.84 Å^2
• 可自由旋转的化学键: 5