N-(3-phenylprop-2-yn-1-yl)-N-propylbut-3-enamide

• ChemBase ID: 513899
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: C(#Cc1ccccc1)CN(C(=O)CC=C)CCC
• Canonical SMILES: CCCN(C(=O)CC=C)CC#Cc1ccccc1
• InChI: InChI=1S/C16H19NO/c1-3-9-16(18)17(13-4-2)14-8-12-15-10-6-5-7-11-15/h3,5-7,10-11H,1,4,9,13-14H2,2H3
• InChIKey: QBPOMGBPGHDORO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-phenylprop-2-yn-1-yl)-N-propylbut-3-enamide
• IUPAC Traditional name: N-(3-phenylprop-2-yn-1-yl)-N-propylbut-3-enamide
• Synonyms: N-(3-phenylprop-2-yn-1-yl)-N-propylbut-3-enamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3358278
• LogD (pH = 7.4): 3.3358278
• Log P: 3.3358278
• Molar Refractivity: 73.0484 cm^3
• Polarizability: 28.629744 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.75
• LOG S: -3.31
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7