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

• ChemBase ID: 571881
• Molecular Formular: C30H26N2O2
• Molecular Mass: 446.53964
• Monoisotopic Mass: 446.19942808
• SMILES: N(C(=O)c1ccc(cc1)c1ccccc1)(Cc1cnccc1)Cc1ccc(cc1)OCC#CC
• Canonical SMILES: CC#CCOc1ccc(cc1)CN(C(=O)c1ccc(cc1)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C30H26N2O2/c1-2-3-20-34-29-17-11-24(12-18-29)22-32(23-25-8-7-19-31-21-25)30(33)28-15-13-27(14-16-28)26-9-5-4-6-10-26/h4-19,21H,20,22-23H2,1H3
• InChIKey: ABCAFUMKOZACJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.984328
• LogD (pH = 7.4): 6.05557
• Log P: 6.056579
• Molar Refractivity: 136.6785 cm^3
• Polarizability: 53.103455 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.38
• LOG S: -7.01
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 9