N-[5-(3-benzyl-1H-1,2,4-triazol-5-yl)-2-methylphenyl]oxolane-2-carboxamide

• ChemBase ID: 849254
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: n1c([nH]nc1Cc1ccccc1)c1cc(NC(=O)C2OCCC2)c(cc1)C
• Canonical SMILES: O=C(C1CCCO1)Nc1cc(ccc1C)c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-14-9-10-16(13-17(14)22-21(26)18-8-5-11-27-18)20-23-19(24-25-20)12-15-6-3-2-4-7-15/h2-4,6-7,9-10,13,18H,5,8,11-12H2,1H3,(H,22,26)(H,23,24,25)
• InChIKey: SMCQXUGZMVILET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(3-benzyl-1H-1,2,4-triazol-5-yl)-2-methylphenyl]oxolane-2-carboxamide
• IUPAC Traditional name: N-[5-(5-benzyl-2H-1,2,4-triazol-3-yl)-2-methylphenyl]oxolane-2-carboxamide
• Synonyms: N-[5-(3-benzyl-1H-1,2,4-triazol-5-yl)-2-methylphenyl]tetrahydrofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.984139
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1557117
• LogD (pH = 7.4): 4.059779
• Log P: 4.157164
• Molar Refractivity: 117.0113 cm^3
• Polarizability: 40.004063 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.95
• LOG S: -4.36
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5