N-(3-phenylprop-2-yn-1-yl)-N-propylpyridine-3-carboxamide

• ChemBase ID: 661434
• Molecular Formular: C18H18N2O
• Molecular Mass: 278.34832
• Monoisotopic Mass: 278.14191321
• SMILES: C(=O)(c1cnccc1)N(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cccnc1)CC#Cc1ccccc1
• InChI: InChI=1S/C18H18N2O/c1-2-13-20(18(21)17-11-6-12-19-15-17)14-7-10-16-8-4-3-5-9-16/h3-6,8-9,11-12,15H,2,13-14H2,1H3
• InChIKey: NSKYJRGHUDONRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-phenylprop-2-yn-1-yl)-N-propylpyridine-3-carboxamide
• IUPAC Traditional name: N-(3-phenylprop-2-yn-1-yl)-N-propylpyridine-3-carboxamide
• Synonyms: N-(3-phenylprop-2-yn-1-yl)-N-propylnicotinamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1263344
• LogD (pH = 7.4): 3.1311514
• Log P: 3.1312132
• Molar Refractivity: 82.29 cm^3
• Polarizability: 31.810034 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.28
• LOG S: -3.18
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6