N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}but-3-enamide

• ChemBase ID: 365341
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)CC=C
• Canonical SMILES: C=CCC(=O)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C17H17N3O2/c1-2-4-16(21)20-10-14-7-12-5-3-6-15(17(12)22-14)13-8-18-11-19-9-13/h2-3,5-6,8-9,11,14H,1,4,7,10H2,(H,20,21)
• InChIKey: JDLSOBOVXGUOIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}but-3-enamide
• IUPAC Traditional name: N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}but-3-enamide
• Synonyms: N-{[7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-butenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.216679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5019073
• LogD (pH = 7.4): 1.5019243
• Log P: 1.5019244
• Molar Refractivity: 83.9671 cm^3
• Polarizability: 33.30126 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: 1.51
• LOG S: -3.51
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5