2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(3S)-2-oxoazepan-3-yl]butanamide

• ChemBase ID: 557804
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N[C@@H]1C(=O)NCCCC1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C18H23N3O3/c1-2-15(17(23)20-14-9-5-6-10-19-16(14)22)21-11-12-7-3-4-8-13(12)18(21)24/h3-4,7-8,14-15H,2,5-6,9-11H2,1H3,(H,19,22)(H,20,23)/t14-,15?/m0/s1
• InChIKey: CHTUVRNTEQDZKF-MLCCFXAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(3S)-2-oxoazepan-3-yl]butanamide
• IUPAC Traditional name: 2-(1-oxo-3H-isoindol-2-yl)-N-[(3S)-2-oxoazepan-3-yl]butanamide
• Synonyms: N-[(3S)-2-oxo-3-azepanyl]-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.328322
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.96550804
• LogD (pH = 7.4): 0.9655036
• Log P: 0.9655081
• Molar Refractivity: 89.9966 cm^3
• Polarizability: 34.398132 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.54
• LOG S: -2.12
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3