N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 420665
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCCCN1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H23N3O2/c27-22(20-11-12-21(25-23(20)28)17-7-2-1-3-8-17)24-13-6-14-26-15-18-9-4-5-10-19(18)16-26/h1-5,7-12H,6,13-16H2,(H,24,27)(H,25,28)
• InChIKey: NFINHNHPNYUNPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(1,3-dihydroisoindol-2-yl)propyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• Synonyms: N-[3-(1,3-dihydro-2H-isoindol-2-yl)propyl]-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.112505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.44645536
• LogD (pH = 7.4): 1.2930726
• Log P: 1.8730477
• Molar Refractivity: 112.5733 cm^3
• Polarizability: 42.255116 Å^3
• Polar Surface Area: 61.44 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: -3.98
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6