N-[3-(4-hydroxyphenyl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 575615
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCCCc2ccc(cc2)O)cccc1
• Canonical SMILES: Oc1ccc(cc1)CCCNC(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C18H18N4O2/c23-14-9-7-13(8-10-14)4-3-11-19-18(24)16-6-2-1-5-15(16)17-20-12-21-22-17/h1-2,5-10,12,23H,3-4,11H2,(H,19,24)(H,20,21,22)
• InChIKey: BHRQMPPOVFTDDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-hydroxyphenyl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-[3-(4-hydroxyphenyl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-[3-(4-hydroxyphenyl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1169531
• LogD (pH = 7.4): 3.0983095
• Log P: 3.1172345
• Molar Refractivity: 104.2552 cm^3
• Polarizability: 35.085625 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.7468

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.69
• LOG S: -2.41
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6