2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propylacetamide

• ChemBase ID: 600263
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: N1c2c(OCC1=O)ccc(CC(=O)N(C/C=C/c1ccccc1)CCC)c2
• Canonical SMILES: CCCN(C(=O)Cc1ccc2c(c1)NC(=O)CO2)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-2-12-24(13-6-9-17-7-4-3-5-8-17)22(26)15-18-10-11-20-19(14-18)23-21(25)16-27-20/h3-11,14H,2,12-13,15-16H2,1H3,(H,23,25)/b9-6+
• InChIKey: NJDSXNGUZKFWIS-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propylacetamide
• IUPAC Traditional name: 2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propylacetamide
• Synonyms: 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.593987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2464905
• LogD (pH = 7.4): 3.2464645
• Log P: 3.246491
• Molar Refractivity: 107.9521 cm^3
• Polarizability: 40.519276 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.13
• LOG S: -4.53
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7