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

• ChemBase ID: 335583
• Molecular Formular: C22H27FN2O3
• Molecular Mass: 386.4597832
• Monoisotopic Mass: 386.20057095
• SMILES: n1(c2c(c(c1C)CC(=O)NCC(OC)C)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: COC(CNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F)C
• InChI: InChI=1S/C22H27FN2O3/c1-14(28-3)12-24-21(27)11-17-15(2)25(13-16-7-4-5-8-18(16)23)19-9-6-10-20(26)22(17)19/h4-5,7-8,14H,6,9-13H2,1-3H3,(H,24,27)
• InChIKey: PGUGRDBUMAGWIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}-N-(2-methoxypropyl)acetamide
• IUPAC Traditional name: 2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-(2-methoxypropyl)acetamide
• Synonyms: 2-[1-(2-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(2-methoxypropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.895983
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.839596
• LogD (pH = 7.4): 2.839596
• Log P: 2.839596
• Molar Refractivity: 107.4812 cm^3
• Polarizability: 40.46955 Å^3
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -4.11
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 7