3-(2-fluorophenyl)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)propanamide

• ChemBase ID: 756763
• Molecular Formular: C21H20FNO
• Molecular Mass: 321.3880032
• Monoisotopic Mass: 321.15289249
• SMILES: C(#Cc1ccccc1)CN(C(=O)CCc1c(F)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CCc1ccccc1F)CC#Cc1ccccc1
• InChI: InChI=1S/C21H20FNO/c1-2-16-23(17-8-11-18-9-4-3-5-10-18)21(24)15-14-19-12-6-7-13-20(19)22/h2-7,9-10,12-13H,1,14-17H2
• InChIKey: UEKNOUUQHUGMPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)propanamide
• IUPAC Traditional name: 3-(2-fluorophenyl)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)propanamide
• Synonyms: N-allyl-3-(2-fluorophenyl)-N-(3-phenylprop-2-yn-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.768241
• LogD (pH = 7.4): 4.768241
• Log P: 4.768241
• Molar Refractivity: 93.2058 cm^3
• Polarizability: 36.009052 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.93
• LOG S: -4.9
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 8