N-[(2-methoxyphenyl)methyl]-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-propylacetamide

• ChemBase ID: 362994
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)N(Cc1c(OC)cccc1)CCC
• Canonical SMILES: CCCN(C(=O)Cc1n[nH]c(=O)[nH]1)Cc1ccccc1OC
• InChI: InChI=1S/C15H20N4O3/c1-3-8-19(10-11-6-4-5-7-12(11)22-2)14(20)9-13-16-15(21)18-17-13/h4-7H,3,8-10H2,1-2H3,(H2,16,17,18,21)
• InChIKey: UHTNXEGFRACXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-propylacetamide
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-N-propylacetamide
• Synonyms: N-(2-methoxybenzyl)-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-propylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.467206
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4184788
• LogD (pH = 7.4): 1.3860047
• Log P: 1.4189117
• Molar Refractivity: 81.4737 cm^3
• Polarizability: 31.16642 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -2.13
• Polar Surface Area: 91.08 Å^2
• Rotatable Bonds: 7