N-tert-butyl-2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}acetamide

• ChemBase编号: 518885
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: n1(c2c(c(c1C)CC(=O)NC(C)(C)C)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: O=C(NC(C)(C)C)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F
• InChI: InChI=1S/C22H27FN2O2/c1-14-16(12-20(27)24-22(2,3)4)21-18(10-7-11-19(21)26)25(14)13-15-8-5-6-9-17(15)23/h5-6,8-9H,7,10-13H2,1-4H3,(H,24,27)
• InChIKey: JBOMYJBNOYCNPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}acetamide
• IUPAC传统名: N-tert-butyl-2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}acetamide
• 别名: N-(tert-butyl)-2-[1-(2-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.870628
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5239563
• LogD (pH = 7.4): 3.5239563
• Log P: 3.5239563
• 摩尔折射率: 105.8245 cm^3
• 极化性: 39.75882 Å^3
• 极化表面积: 51.1 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: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.52
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5