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

• ChemBase编号: 551903
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: n1(c2c(c(c1C)CC(=O)NCC(=O)NC)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: CNC(=O)CNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F
• InChI: InChI=1S/C21H24FN3O3/c1-13-15(10-19(27)24-11-20(28)23-2)21-17(8-5-9-18(21)26)25(13)12-14-6-3-4-7-16(14)22/h3-4,6-7H,5,8-12H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: IFUNJYPWSATAFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.263909
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3647133
• LogD (pH = 7.4): 1.3647081
• Log P: 1.3647134
• 摩尔折射率: 104.8224 cm^3
• 极化性: 39.1727 Å^3
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.33
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6