N-(3-benzyl-1H-1,2,4-triazol-5-yl)-3-(2-methoxyphenoxy)azetidine-1-carboxamide

• ChemBase ID: 662778
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: n1c(NC(=O)N2CC(C2)Oc2c(OC)cccc2)[nH]nc1Cc1ccccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)Nc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H21N5O3/c1-27-16-9-5-6-10-17(16)28-15-12-25(13-15)20(26)22-19-21-18(23-24-19)11-14-7-3-2-4-8-14/h2-10,15H,11-13H2,1H3,(H2,21,22,23,24,26)
• InChIKey: AVRUQASRHUTWCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-benzyl-1H-1,2,4-triazol-5-yl)-3-(2-methoxyphenoxy)azetidine-1-carboxamide
• IUPAC Traditional name: N-(5-benzyl-2H-1,2,4-triazol-3-yl)-3-(2-methoxyphenoxy)azetidine-1-carboxamide
• Synonyms: N-(3-benzyl-1H-1,2,4-triazol-5-yl)-3-(2-methoxyphenoxy)azetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5771937
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.460524
• LogD (pH = 7.4): 3.2507179
• Log P: 3.4640431
• Molar Refractivity: 105.7888 cm^3
• Polarizability: 39.395912 Å^3
• Polar Surface Area: 92.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.29
• LOG S: -4.78
• Polar Surface Area: 92.37 Å^2
• Rotatable Bonds: 6