N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 732633
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NC(c1n(ccn1)C)CCC
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H28N4O/c1-6-7-17(21-22-10-11-25(21)5)24-18(26)12-16-15(4)23-20-14(3)9-8-13(2)19(16)20/h8-11,17,23H,6-7,12H2,1-5H3,(H,24,26)
• InChIKey: AZYQDKUPBISIQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[1-(1-methylimidazol-2-yl)butyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.467374
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2815778
• LogD (pH = 7.4): 3.7765145
• Log P: 3.7915945
• 摩尔折射率: 105.8131 cm^3
• 极化性: 41.26406 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.45
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6