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

• ChemBase ID: 425741
• Molecular Formular: C22H27FN2O3
• Molecular Mass: 386.4597832
• Monoisotopic Mass: 386.20057095
• SMILES: n1(c2c(c(c1C)CC(=O)NC(COC)C)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: COCC(NC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C22H27FN2O3/c1-14(13-28-3)24-21(27)11-18-15(2)25(12-16-7-9-17(23)10-8-16)19-5-4-6-20(26)22(18)19/h7-10,14H,4-6,11-13H2,1-3H3,(H,24,27)
• InChIKey: OZQBWUCXHQBLNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.023569
• 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: 40.467842 Å^3
• Polar Surface Area: 60.33 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -5.07
• Polar Surface Area: 60.33 Å^2