N-ethyl-3-(2-methylpropanamido)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}benzamide

• ChemBase ID: 451551
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: C(=O)(N(Cc1c(OCC=C)cccc1)CC)c1cc(NC(=O)C(C)C)ccc1
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)c1cccc(c1)NC(=O)C(C)C)CC
• InChI: InChI=1S/C23H28N2O3/c1-5-14-28-21-13-8-7-10-19(21)16-25(6-2)23(27)18-11-9-12-20(15-18)24-22(26)17(3)4/h5,7-13,15,17H,1,6,14,16H2,2-4H3,(H,24,26)
• InChIKey: QHBKXCSJSXUNCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-(2-methylpropanamido)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}benzamide
• IUPAC Traditional name: N-ethyl-3-(2-methylpropanamido)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}benzamide
• Synonyms: N-[2-(allyloxy)benzyl]-N-ethyl-3-(isobutyrylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.695995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4073305
• LogD (pH = 7.4): 4.40733
• Log P: 4.4073305
• Molar Refractivity: 113.9813 cm^3
• Polarizability: 42.797443 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.34
• LOG S: -5.68
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9