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

• ChemBase ID: 357217
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: c12c(OC(C2)CNC(=O)CC=C)ccc(c1)c1ncc(cc1)C
• Canonical SMILES: C=CCC(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cn1)C
• InChI: InChI=1S/C19H20N2O2/c1-3-4-19(22)21-12-16-10-15-9-14(6-8-18(15)23-16)17-7-5-13(2)11-20-17/h3,5-9,11,16H,1,4,10,12H2,2H3,(H,21,22)
• InChIKey: XFUXPQCDFAJEJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.383205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0092194
• LogD (pH = 7.4): 3.1056426
• Log P: 3.1070342
• Molar Refractivity: 89.8151 cm^3
• Polarizability: 35.969044 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.15
• LOG S: -4.7
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5