N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase ID: 584355
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1(C(=O)CCC1)c1ccc(C(=O)NCCCN2Cc3c(C2)cccc3)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H25N3O2/c26-21-7-3-14-25(21)20-10-8-17(9-11-20)22(27)23-12-4-13-24-15-18-5-1-2-6-19(18)16-24/h1-2,5-6,8-11H,3-4,7,12-16H2,(H,23,27)
• InChIKey: LKYAZRFAYJSRER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-[3-(1,3-dihydroisoindol-2-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzamide
• Synonyms: N-[3-(1,3-dihydro-2H-isoindol-2-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.863461
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3393629
• LogD (pH = 7.4): 1.3897699
• Log P: 1.9306463
• Molar Refractivity: 106.959 cm^3
• Polarizability: 40.585083 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -3.67
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6