5-(3-acetylphenyl)-N-(prop-2-en-1-yl)furan-2-carboxamide

• ChemBase ID: 584695
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: o1c(C(=O)NCC=C)ccc1c1cc(C(=O)C)ccc1
• Canonical SMILES: C=CCNC(=O)c1ccc(o1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C16H15NO3/c1-3-9-17-16(19)15-8-7-14(20-15)13-6-4-5-12(10-13)11(2)18/h3-8,10H,1,9H2,2H3,(H,17,19)
• InChIKey: YVBIBXBASFGDEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-acetylphenyl)-N-(prop-2-en-1-yl)furan-2-carboxamide
• IUPAC Traditional name: 5-(3-acetylphenyl)-N-(prop-2-en-1-yl)furan-2-carboxamide
• Synonyms: 5-(3-acetylphenyl)-N-allyl-2-furamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.3
• LOG S: -3.13
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 1.9639326
• LogD (pH = 7.4): 1.9639326
• Log P: 1.9639326
• Molar Refractivity: 77.0032 cm^3
• Polarizability: 30.003466 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.539099
• H Acceptors: 2
• H Donor: 1