N-[3-(but-3-enamido)phenyl]-3-methylbenzamide

• ChemBase ID: 688616
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: C(=O)(Nc1cc(NC(=O)CC=C)ccc1)c1cc(ccc1)C
• Canonical SMILES: C=CCC(=O)Nc1cccc(c1)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C18H18N2O2/c1-3-6-17(21)19-15-9-5-10-16(12-15)20-18(22)14-8-4-7-13(2)11-14/h3-5,7-12H,1,6H2,2H3,(H,19,21)(H,20,22)
• InChIKey: RJEVOWWSXNOXKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(but-3-enamido)phenyl]-3-methylbenzamide
• IUPAC Traditional name: N-[3-(but-3-enamido)phenyl]-3-methylbenzamide
• Synonyms: N-[3-(but-3-enoylamino)phenyl]-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.538514
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.657379
• LogD (pH = 7.4): 3.6573787
• Log P: 3.657379
• Molar Refractivity: 90.7677 cm^3
• Polarizability: 33.023705 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.94
• LOG S: -3.86
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5