3-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase ID: 589388
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)CCC1)c1cc(NC(=O)NCCCN2Cc3c(C2)cccc3)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCCC1=O)NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4O2/c27-21-10-4-13-26(21)20-9-3-8-19(14-20)24-22(28)23-11-5-12-25-15-17-6-1-2-7-18(17)16-25/h1-3,6-9,14H,4-5,10-13,15-16H2,(H2,23,24,28)
• InChIKey: YPUUYHKZNYIXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC Traditional name: 3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
• Synonyms: N-[3-(1,3-dihydro-2H-isoindol-2-yl)propyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.285772
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.27205768
• LogD (pH = 7.4): 1.4537045
• Log P: 1.9841708
• Molar Refractivity: 111.4203 cm^3
• Polarizability: 41.92596 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.41
• LOG S: -4.02
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6