4-ethenyl-N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase ID: 370036
• Molecular Formular: C24H22N2O2
• Molecular Mass: 370.44368
• Monoisotopic Mass: 370.16812795
• SMILES: c12c(OC(C2)CNC(=O)c2ccc(C=C)cc2)ccc(c1)c1ncc(cc1)C
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cn1)C
• InChI: InChI=1S/C24H22N2O2/c1-3-17-5-7-18(8-6-17)24(27)26-15-21-13-20-12-19(9-11-23(20)28-21)22-10-4-16(2)14-25-22/h3-12,14,21H,1,13,15H2,2H3,(H,26,27)
• InChIKey: JKWGEXWPGQVRFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethenyl-N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC Traditional name: 4-ethenyl-N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• Synonyms: N-{[5-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-vinylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.989801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7589793
• LogD (pH = 7.4): 4.8554025
• Log P: 4.856794
• Molar Refractivity: 110.8999 cm^3
• Polarizability: 43.602352 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: 4.83
• LOG S: -7.03
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5