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

• ChemBase编号: 759226
• 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)Cc1ccc(F)cc1
• Canonical SMILES: O=C(NC(C)(C)C)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O2/c1-14-17(12-20(27)24-22(2,3)4)21-18(6-5-7-19(21)26)25(14)13-15-8-10-16(23)11-9-15/h8-11H,5-7,12-13H2,1-4H3,(H,24,27)
• InChIKey: MHYDYTIKTZJOAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.106888
• 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: 39.757095 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: -5.91
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5