N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-2-methoxy-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 624030
• Molecular Formular: C25H24N2O3
• Molecular Mass: 400.46966
• Monoisotopic Mass: 400.17869264
• SMILES: C(=O)(c1c(OC)cccc1)N(Cc1cnccc1)Cc1ccc(cc1)OCC#CC
• Canonical SMILES: CC#CCOc1ccc(cc1)CN(C(=O)c1ccccc1OC)Cc1cccnc1
• InChI: InChI=1S/C25H24N2O3/c1-3-4-16-30-22-13-11-20(12-14-22)18-27(19-21-8-7-15-26-17-21)25(28)23-9-5-6-10-24(23)29-2/h5-15,17H,16,18-19H2,1-2H3
• InChIKey: WRYOVUJPKGNYAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-2-methoxy-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-2-methoxy-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: N-[4-(2-butyn-1-yloxy)benzyl]-2-methoxy-N-(3-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1794314
• LogD (pH = 7.4): 4.2506733
• Log P: 4.2516828
• Molar Refractivity: 118.0055 cm^3
• Polarizability: 44.592087 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.71
• LOG S: -4.92
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 8