2-{3-[2-(furan-2-yl)azepan-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 553558
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1C(c2occc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C21H24N2O3/c24-20(11-13-22-15-16-7-3-4-8-17(16)21(22)25)23-12-5-1-2-9-18(23)19-10-6-14-26-19/h3-4,6-8,10,14,18H,1-2,5,9,11-13,15H2
• InChIKey: FMMOLGRYWKDOHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(furan-2-yl)azepan-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-{3-[2-(furan-2-yl)azepan-1-yl]-3-oxopropyl}-3H-isoindol-1-one
• Synonyms: 2-{3-[2-(2-furyl)-1-azepanyl]-3-oxopropyl}-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.296938
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5172925
• LogD (pH = 7.4): 2.5172927
• Log P: 2.5172927
• Molar Refractivity: 99.3007 cm^3
• Polarizability: 37.783253 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.35
• LOG S: -3.78
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4