N-methyl-N-(quinoxalin-6-ylmethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 506230
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N(Cc1cc2nccnc2cc1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N(Cc1ccc3c(c1)nccn3)C)c([nH]2)C
• InChI: InChI=1S/C23H24N4O/c1-14-9-15(2)23-19(10-14)18(16(3)26-23)12-22(28)27(4)13-17-5-6-20-21(11-17)25-8-7-24-20/h5-11,26H,12-13H2,1-4H3
• InChIKey: SKBHGFNPJVDNNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(quinoxalin-6-ylmethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-methyl-N-(quinoxalin-6-ylmethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-methyl-N-(6-quinoxalinylmethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• 摩尔折射率: 111.3048 cm^3
• 极化性: 44.79234 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.857046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6268106
• LogD (pH = 7.4): 3.6268747
• Log P: 3.6268754

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.72