6-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 419097
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: n1c([nH]nc1CCc1ccccc1)Cc1cc2NC(=O)COc2cc1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H18N4O2/c24-19-12-25-16-8-6-14(10-15(16)20-19)11-18-21-17(22-23-18)9-7-13-4-2-1-3-5-13/h1-6,8,10H,7,9,11-12H2,(H,20,24)(H,21,22,23)
• InChIKey: WSZMXOLRFRYJKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.187986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2396185
• LogD (pH = 7.4): 3.239353
• Log P: 3.240045
• Molar Refractivity: 96.7965 cm^3
• Polarizability: 35.5579 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: 1.76
• LOG S: -3.14
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5