N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 656814
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCc1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H22N4O/c1-15-16(2)25-20-9-8-17(12-19(15)20)13-24-21(27)14-26-11-10-23-22(26)18-6-4-3-5-7-18/h3-12,25H,13-14H2,1-2H3,(H,24,27)
• InChIKey: PJMSXOYZJRULIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.509708
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.971769
• LogD (pH = 7.4): 3.5154705
• Log P: 3.5341568
• 摩尔折射率: 117.7046 cm^3
• 极化性: 42.517883 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.47
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5