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

• ChemBase ID: 373655
• Molecular Formular: C22H27FN2O3
• Molecular Mass: 386.4597832
• Monoisotopic Mass: 386.20057095
• SMILES: n1(c2c(c(c1C)CC(=O)N(CCOC)C)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: COCCN(C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C22H27FN2O3/c1-15-18(13-21(27)24(2)11-12-28-3)22-19(5-4-6-20(22)26)25(15)14-16-7-9-17(23)10-8-16/h7-10H,4-6,11-14H2,1-3H3
• InChIKey: LPPQQYQQQCOIGS-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-(2-methoxyethyl)-N-methylacetamide
• IUPAC Traditional name: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-(2-methoxyethyl)-N-methylacetamide
• Synonyms: 2-[1-(4-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(2-methoxyethyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.277748
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6466973
• LogD (pH = 7.4): 2.6466973
• Log P: 2.6466973
• Molar Refractivity: 107.9591 cm^3
• Polarizability: 40.467842 Å^3
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -4.09
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 6