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

• ChemBase ID: 857616
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: C(=O)(Nc1c(OCCCc2ccccc2)cccc1)C(Cn1ncnc1)C
• Canonical SMILES: O=C(C(Cn1cncn1)C)Nc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-17(14-25-16-22-15-23-25)21(26)24-19-11-5-6-12-20(19)27-13-7-10-18-8-3-2-4-9-18/h2-6,8-9,11-12,15-17H,7,10,13-14H2,1H3,(H,24,26)
• InChIKey: JWUWBLAZHHMDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.333174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7066603
• LogD (pH = 7.4): 3.7068944
• Log P: 3.7069023
• Molar Refractivity: 118.2031 cm^3
• Polarizability: 40.130047 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.22
• LOG S: -4.6
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9