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

• ChemBase编号: 423357
• 分子式: C21H23FN2O4
• 平均质量: 386.4167232
• 单一同位素质量: 386.16418545
• SMILES: n1(c2c(c(c1C)CC(=O)NCC(=O)OC)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: COC(=O)CNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F
• InChI: InChI=1S/C21H23FN2O4/c1-13-15(10-19(26)23-11-20(27)28-2)21-17(8-5-9-18(21)25)24(13)12-14-6-3-4-7-16(14)22/h3-4,6-7H,5,8-12H2,1-2H3,(H,23,26)
• InChIKey: IWCCYPOAJINIMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.888613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0938737
• LogD (pH = 7.4): 2.0938616
• Log P: 2.093874
• 摩尔折射率: 102.8726 cm^3
• 极化性: 38.746178 Å^3
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.84
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 6