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

• ChemBase编号: 795085
• 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)N(CCCc1n(ccn1)C)C
• Canonical SMILES: O=C(N(CCCc1nccn1C)C)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H28N4O/c1-14-8-9-15(2)21-20(14)17(16(3)23-21)13-19(26)25(5)11-6-7-18-22-10-12-24(18)4/h8-10,12,23H,6-7,11,13H2,1-5H3
• InChIKey: RCKVTDLDONPHPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.964775
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2715275
• LogD (pH = 7.4): 2.966538
• Log P: 3.0050893
• 摩尔折射率: 106.5453 cm^3
• 极化性: 41.265545 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 2.45
• LOG S: -3.86
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6