N-[1-(3,5-difluorophenyl)cyclopropyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase ID: 664565
• Molecular Formular: C21H20F2N2O2
• Molecular Mass: 370.3925064
• Monoisotopic Mass: 370.14928433
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)NC1(c2cc(cc(c2)F)F)CC1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)NC1(CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H20F2N2O2/c1-2-18(25-12-13-5-3-4-6-17(13)20(25)27)19(26)24-21(7-8-21)14-9-15(22)11-16(23)10-14/h3-6,9-11,18H,2,7-8,12H2,1H3,(H,24,26)
• InChIKey: YRLHIYNZKVSWQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-difluorophenyl)cyclopropyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC Traditional name: N-[1-(3,5-difluorophenyl)cyclopropyl]-2-(1-oxo-3H-isoindol-2-yl)butanamide
• Synonyms: N-[1-(3,5-difluorophenyl)cyclopropyl]-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.895266
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.407679
• LogD (pH = 7.4): 3.407667
• Log P: 3.407679
• Molar Refractivity: 97.452 cm^3
• Polarizability: 36.60513 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.03
• LOG S: -4.49
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5