N-[2-(3-phenylpropoxy)phenyl]-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 828201
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: n1cnn(CC(=O)Nc2c(OCCCc3ccccc3)cccc2)c1
• Canonical SMILES: O=C(Nc1ccccc1OCCCc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C19H20N4O2/c24-19(13-23-15-20-14-21-23)22-17-10-4-5-11-18(17)25-12-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-11,14-15H,6,9,12-13H2,(H,22,24)
• InChIKey: LOZCMACSDJGBSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-phenylpropoxy)phenyl]-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: N-[2-(3-phenylpropoxy)phenyl]-2-(1,2,4-triazol-1-yl)acetamide
• Synonyms: N-[2-(3-phenylpropoxy)phenyl]-2-(1H-1,2,4-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.848822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9266984
• LogD (pH = 7.4): 2.9268858
• Log P: 2.9269032
• Molar Refractivity: 108.9292 cm^3
• Polarizability: 36.44701 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -3.93
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8