1-(2,3-dihydro-1H-isoindol-2-yl)-2-(dimethylamino)-2-(2-fluorophenyl)ethan-1-one

• ChemBase ID: 590321
• Molecular Formular: C18H19FN2O
• Molecular Mass: 298.3546632
• Monoisotopic Mass: 298.14814146
• SMILES: N1(C(=O)C(c2c(F)cccc2)N(C)C)Cc2c(C1)cccc2
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C18H19FN2O/c1-20(2)17(15-9-5-6-10-16(15)19)18(22)21-11-13-7-3-4-8-14(13)12-21/h3-10,17H,11-12H2,1-2H3
• InChIKey: VPIMGTJNWYETFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-isoindol-2-yl)-2-(dimethylamino)-2-(2-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(1,3-dihydroisoindol-2-yl)-2-(dimethylamino)-2-(2-fluorophenyl)ethanone
• Synonyms: 2-(1,3-dihydro-2H-isoindol-2-yl)-1-(2-fluorophenyl)-N,N-dimethyl-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9918573
• LogD (pH = 7.4): 2.829476
• Log P: 2.863394
• Molar Refractivity: 85.4298 cm^3
• Polarizability: 32.613365 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.35
• LOG S: -4.24
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3