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

• ChemBase ID: 611042
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)CC=C)C
• Canonical SMILES: C=CCC(=O)NCC1Cc2c(O1)c(cc(c2)C)c1ccccn1
• InChI: InChI=1S/C19H20N2O2/c1-3-6-18(22)21-12-15-11-14-9-13(2)10-16(19(14)23-15)17-7-4-5-8-20-17/h3-5,7-10,15H,1,6,11-12H2,2H3,(H,21,22)
• InChIKey: YOFYCECJSVAXGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.544662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1009781
• LogD (pH = 7.4): 3.1069572
• Log P: 3.1070342
• Molar Refractivity: 89.8151 cm^3
• Polarizability: 35.97571 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: -4.51
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5