N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-cyclopentyl-2-methoxybenzamide

• ChemBase ID: 691769
• Molecular Formular: C24H27NO3
• Molecular Mass: 377.47608
• Monoisotopic Mass: 377.19909373
• SMILES: C(=O)(c1c(OC)cccc1)N(Cc1ccc(cc1)OCC#CC)C1CCCC1
• Canonical SMILES: CC#CCOc1ccc(cc1)CN(C(=O)c1ccccc1OC)C1CCCC1
• InChI: InChI=1S/C24H27NO3/c1-3-4-17-28-21-15-13-19(14-16-21)18-25(20-9-5-6-10-20)24(26)22-11-7-8-12-23(22)27-2/h7-8,11-16,20H,5-6,9-10,17-18H2,1-2H3
• InChIKey: PYSUCYYLGOFGTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-cyclopentyl-2-methoxybenzamide
• IUPAC Traditional name: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-cyclopentyl-2-methoxybenzamide
• Synonyms: N-[4-(2-butyn-1-yloxy)benzyl]-N-cyclopentyl-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0995836
• LogD (pH = 7.4): 5.0995836
• Log P: 5.0995836
• Molar Refractivity: 111.963 cm^3
• Polarizability: 42.5374 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.53
• LOG S: -5.39
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7