N-{[7-(pyrimidin-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}but-3-enamide

• ChemBase ID: 356546
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: c12c(OC(C2)CNC(=O)CC=C)ccc2c1ccc(c1ncccn1)c2
• Canonical SMILES: C=CCC(=O)NCC1Oc2c(C1)c1ccc(cc1cc2)c1ncccn1
• InChI: InChI=1S/C21H19N3O2/c1-2-4-20(25)24-13-16-12-18-17-7-5-15(21-22-9-3-10-23-21)11-14(17)6-8-19(18)26-16/h2-3,5-11,16H,1,4,12-13H2,(H,24,25)
• InChIKey: INKSUKQSJPSKGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(pyrimidin-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}but-3-enamide
• IUPAC Traditional name: N-{[7-(pyrimidin-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}but-3-enamide
• Synonyms: N-{[7-(2-pyrimidinyl)-1,2-dihydronaphtho[2,1-b]furan-2-yl]methyl}-3-butenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.50836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.184853
• LogD (pH = 7.4): 3.1849265
• Log P: 3.1849275
• Molar Refractivity: 110.6922 cm^3
• Polarizability: 40.15798 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -4.87
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5