4-phenyl-N-{[7-(pyrimidin-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}butanamide

• ChemBase ID: 364447
• Molecular Formular: C27H25N3O2
• Molecular Mass: 423.5063
• Monoisotopic Mass: 423.19467706
• SMILES: c12c(OC(C2)CNC(=O)CCCc2ccccc2)ccc2c1ccc(c1ncccn1)c2
• Canonical SMILES: O=C(NCC1Oc2c(C1)c1ccc(cc1cc2)c1ncccn1)CCCc1ccccc1
• InChI: InChI=1S/C27H25N3O2/c31-26(9-4-8-19-6-2-1-3-7-19)30-18-22-17-24-23-12-10-21(27-28-14-5-15-29-27)16-20(23)11-13-25(24)32-22/h1-3,5-7,10-16,22H,4,8-9,17-18H2,(H,30,31)
• InChIKey: AQLHZDZBDVMCMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-{[7-(pyrimidin-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}butanamide
• IUPAC Traditional name: 4-phenyl-N-{[7-(pyrimidin-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}butanamide
• Synonyms: 4-phenyl-N-{[7-(2-pyrimidinyl)-1,2-dihydronaphtho[2,1-b]furan-2-yl]methyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.667522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0203247
• LogD (pH = 7.4): 5.020398
• Log P: 5.020399
• Molar Refractivity: 135.3441 cm^3
• Polarizability: 50.024723 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.47
• LOG S: -6.95
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7