N-[3-(hex-5-enamido)phenyl]-4-methylbenzamide

• ChemBase ID: 818902
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: C(=O)(Nc1cc(NC(=O)CCCC=C)ccc1)c1ccc(cc1)C
• Canonical SMILES: C=CCCCC(=O)Nc1cccc(c1)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C20H22N2O2/c1-3-4-5-9-19(23)21-17-7-6-8-18(14-17)22-20(24)16-12-10-15(2)11-13-16/h3,6-8,10-14H,1,4-5,9H2,2H3,(H,21,23)(H,22,24)
• InChIKey: QCKXIPBMXHHTDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(hex-5-enamido)phenyl]-4-methylbenzamide
• IUPAC Traditional name: N-[3-(hex-5-enamido)phenyl]-4-methylbenzamide
• Synonyms: N-[3-(hex-5-enoylamino)phenyl]-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.698525
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.5465164
• LogD (pH = 7.4): 4.546516
• Log P: 4.5465164
• Molar Refractivity: 99.9697 cm^3
• Polarizability: 36.711765 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.8
• LOG S: -4.8
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7