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

• ChemBase ID: 497928
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)/C(=C/C)/C
• Canonical SMILES: C/C=C(/C(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C)\C
• InChI: InChI=1S/C20H22N2O2/c1-4-13(2)20(23)22-12-16-11-15-8-5-9-17(19(15)24-16)18-14(3)7-6-10-21-18/h4-10,16H,11-12H2,1-3H3,(H,22,23)/b13-4+
• InChIKey: GDCWOHKJZJYLSM-YIXHJXPBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.617755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.78599
• LogD (pH = 7.4): 3.8041592
• Log P: 3.8043962
• Molar Refractivity: 95.2214 cm^3
• Polarizability: 37.822067 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -5.59
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4