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

• ChemBase编号: 670736
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CC1NC(=O)c2c1cccc2)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CC1NC(=O)c2c1cccc2)C
• InChI: InChI=1S/C23H25N3O2/c1-4-19-14(3)18-10-13(2)9-15(22(18)25-19)12-24-21(27)11-20-16-7-5-6-8-17(16)23(28)26-20/h5-10,20,25H,4,11-12H2,1-3H3,(H,24,27)(H,26,28)
• InChIKey: PABPJEZHXARLLL-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-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.235173
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.5624475
• LogD (pH = 7.4): 3.5624475
• Log P: 3.5624475
• 摩尔折射率: 111.216 cm^3
• 极化性: 42.936405 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: 2.7
• LOG S: -4.24
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5