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

• ChemBase ID: 347543
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c12c(OC(C2)CNC(=O)CCC=C)ccc2c1ccc(c1ncccn1)c2
• Canonical SMILES: C=CCCC(=O)NCC1Oc2c(C1)c1ccc(cc1cc2)c1ncccn1
• InChI: InChI=1S/C22H21N3O2/c1-2-3-5-21(26)25-14-17-13-19-18-8-6-16(22-23-10-4-11-24-22)12-15(18)7-9-20(19)27-17/h2,4,6-12,17H,1,3,5,13-14H2,(H,25,26)
• InChIKey: DNSXRBJHAIRFPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.619113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6050923
• LogD (pH = 7.4): 3.6051657
• Log P: 3.6051667
• Molar Refractivity: 115.2932 cm^3
• Polarizability: 42.004135 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -5.32