N-{[7-(pyridin-3-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}cyclopent-1-ene-1-carboxamide

• ChemBase ID: 630152
• Molecular Formular: C24H22N2O2
• Molecular Mass: 370.44368
• Monoisotopic Mass: 370.16812795
• SMILES: c12c(OC(C2)CNC(=O)C2=CCCC2)ccc2c1ccc(c2)c1cnccc1
• Canonical SMILES: O=C(C1=CCCC1)NCC1Oc2c(C1)c1ccc(cc1cc2)c1cccnc1
• InChI: InChI=1S/C24H22N2O2/c27-24(16-4-1-2-5-16)26-15-20-13-22-21-9-7-17(19-6-3-11-25-14-19)12-18(21)8-10-23(22)28-20/h3-4,6-12,14,20H,1-2,5,13,15H2,(H,26,27)
• InChIKey: DBCDQOQTHJUOBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(pyridin-3-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}cyclopent-1-ene-1-carboxamide
• IUPAC Traditional name: N-{[7-(pyridin-3-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}cyclopent-1-ene-1-carboxamide
• Synonyms: N-{[7-(3-pyridinyl)-1,2-dihydronaphtho[2,1-b]furan-2-yl]methyl}-1-cyclopentene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.60617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8160596
• LogD (pH = 7.4): 3.87463
• Log P: 3.875444
• Molar Refractivity: 109.8012 cm^3
• Polarizability: 44.734398 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.08
• LOG S: -6.58
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4