2-(naphthalen-2-yloxy)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanamide

• ChemBase ID: 835993
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: n1(ncnc1)c1c(CNC(=O)C(Oc2cc3c(cc2)cccc3)C)cccc1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)cccc2)C)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C22H20N4O2/c1-16(28-20-11-10-17-6-2-3-7-18(17)12-20)22(27)24-13-19-8-4-5-9-21(19)26-15-23-14-25-26/h2-12,14-16H,13H2,1H3,(H,24,27)
• InChIKey: CYSNVZKNYPGUSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-2-yloxy)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: 2-(naphthalen-2-yloxy)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}propanamide
• Synonyms: 2-(2-naphthyloxy)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.912462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3922071
• LogD (pH = 7.4): 3.392303
• Log P: 3.3923042
• Molar Refractivity: 108.4172 cm^3
• Polarizability: 42.895134 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.56
• LOG S: -4.96
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6