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

• ChemBase ID: 605613
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: C(=O)(N(Cc1cc(OCC=C)ccc1)C)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)c1cccc(c1)NC(=O)CC)C
• InChI: InChI=1S/C21H24N2O3/c1-4-12-26-19-11-6-8-16(13-19)15-23(3)21(25)17-9-7-10-18(14-17)22-20(24)5-2/h4,6-11,13-14H,1,5,12,15H2,2-3H3,(H,22,24)
• InChIKey: PVTFCVPCOXAALD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.83942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5075362
• LogD (pH = 7.4): 3.507536
• Log P: 3.5075362
• Molar Refractivity: 104.6582 cm^3
• Polarizability: 39.11197 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.5
• LOG S: -4.76
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8