N-[4-(4-ethenylbenzamido)phenyl]-5-methylfuran-2-carboxamide

• ChemBase ID: 557350
• Molecular Formular: C21H18N2O3
• Molecular Mass: 346.37922
• Monoisotopic Mass: 346.13174245
• SMILES: c1(C(=O)Nc2ccc(NC(=O)c3ccc(C=C)cc3)cc2)oc(cc1)C
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)Nc1ccc(cc1)NC(=O)c1ccc(o1)C
• InChI: InChI=1S/C21H18N2O3/c1-3-15-5-7-16(8-6-15)20(24)22-17-9-11-18(12-10-17)23-21(25)19-13-4-14(2)26-19/h3-13H,1H2,2H3,(H,22,24)(H,23,25)
• InChIKey: BSYDJZBTAMTWHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-ethenylbenzamido)phenyl]-5-methylfuran-2-carboxamide
• IUPAC Traditional name: N-[4-(4-ethenylbenzamido)phenyl]-5-methylfuran-2-carboxamide
• Synonyms: 5-methyl-N-{4-[(4-vinylbenzoyl)amino]phenyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.978429
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.1535254
• LogD (pH = 7.4): 4.1535144
• Log P: 4.1535254
• Molar Refractivity: 104.3519 cm^3
• Polarizability: 37.692455 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.56
• LOG S: -4.76
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 5