N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(4-oxo-1,4-dihydroquinolin-1-yl)acetamide

• ChemBase编号: 474641
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)Cn1c2c(c(=O)cc1)cccc2)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)Cn1ccc(=O)c2c1cccc2)C
• InChI: InChI=1S/C24H25N3O2/c1-4-20-16(3)19-12-15(2)11-17(24(19)26-20)13-25-23(29)14-27-10-9-22(28)18-7-5-6-8-21(18)27/h5-12,26H,4,13-14H2,1-3H3,(H,25,29)
• InChIKey: MYLJPOLCIGDFLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(4-oxo-1,4-dihydroquinolin-1-yl)acetamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(4-oxoquinolin-1-yl)acetamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(4-oxoquinolin-1(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.570256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2527404
• LogD (pH = 7.4): 4.252741
• Log P: 4.252741
• 摩尔折射率: 117.5122 cm^3
• 极化性: 44.750206 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 3.04
• LOG S: -4.62
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 5