3-[2-(furan-2-yl)azepane-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase ID: 587466
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: c1(C(=O)N2C(c3occc3)CCCCC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: O=c1[nH]c(ccc1C(=O)N1CCCCCC1c1ccco1)c1ccccc1
• InChI: InChI=1S/C22H22N2O3/c25-21-17(12-13-18(23-21)16-8-3-1-4-9-16)22(26)24-14-6-2-5-10-19(24)20-11-7-15-27-20/h1,3-4,7-9,11-13,15,19H,2,5-6,10,14H2,(H,23,25)
• InChIKey: BIEJLQQBPAGPBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(furan-2-yl)azepane-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[2-(furan-2-yl)azepane-1-carbonyl]-6-phenyl-1H-pyridin-2-one
• Synonyms: 3-{[2-(2-furyl)-1-azepanyl]carbonyl}-6-phenyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.108968
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6818306
• LogD (pH = 7.4): 2.6810894
• Log P: 2.6818407
• Molar Refractivity: 104.835 cm^3
• Polarizability: 39.42754 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -4.42
• Polar Surface Area: 66.31 Å^2
• Rotatable Bonds: 3