2-{[2-(1H-indol-3-yl)ethyl]amino}-N-[4-(N-methylacetamido)phenyl]acetamide

• ChemBase编号: 780291
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: [nH]1cc(c2c1cccc2)CCNCC(=O)Nc1ccc(N(C(=O)C)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N(C(=O)C)C)CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c1-15(26)25(2)18-9-7-17(8-10-18)24-21(27)14-22-12-11-16-13-23-20-6-4-3-5-19(16)20/h3-10,13,22-23H,11-12,14H2,1-2H3,(H,24,27)
• InChIKey: KDMPIUZAPHNICI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(1H-indol-3-yl)ethyl]amino}-N-[4-(N-methylacetamido)phenyl]acetamide
• IUPAC传统名: 2-{[2-(1H-indol-3-yl)ethyl]amino}-N-[4-(N-methylacetamido)phenyl]acetamide
• 别名: N-{4-[acetyl(methyl)amino]phenyl}-2-{[2-(1H-indol-3-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.603401
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.0289133
• LogD (pH = 7.4): 0.5368882
• Log P: 1.9330795
• 摩尔折射率: 107.4883 cm^3
• 极化性: 41.87101 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.64
• LOG S: -3.26
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 7