N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-acetamidoacetamide

• ChemBase编号: 388581
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CNC(=O)C)C)c1ccccc1
• Canonical SMILES: O=C(NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1)CNC(=O)C
• InChI: InChI=1S/C21H23N3O2/c1-13-9-17(11-23-19(26)12-22-15(3)25)21-18(10-13)14(2)20(24-21)16-7-5-4-6-8-16/h4-10,24H,11-12H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: URUDETURNIMPKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-acetamidoacetamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-acetamidoacetamide
• 别名: N~2~-acetyl-N~1~-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]glycinamide

理论计算性质

JChem

• Acid pKa: 13.391043
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.5054088
• LogD (pH = 7.4): 2.5054085
• Log P: 2.5054088
• 摩尔折射率: 102.9613 cm^3
• 极化性: 41.673363 Å^3
• 极化表面积: 73.99 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: 3
• Log P: 3.02
• LOG S: -4.5
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5