7-[1-(2-hydroxyethyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 537501
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: c1(nc(nn1CCO)COc1ccccc1)c1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: OCCn1nc(nc1c1ccc2c(c1)OCC(=O)N2)COc1ccccc1
• InChI: InChI=1S/C19H18N4O4/c24-9-8-23-19(13-6-7-15-16(10-13)27-12-18(25)20-15)21-17(22-23)11-26-14-4-2-1-3-5-14/h1-7,10,24H,8-9,11-12H2,(H,20,25)
• InChIKey: OHZRAYFCSQBMCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[1-(2-hydroxyethyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-[2-(2-hydroxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 7-[1-(2-hydroxyethyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.441145
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8826832
• LogD (pH = 7.4): 1.882654
• Log P: 1.8826922
• Molar Refractivity: 120.883 cm^3
• Polarizability: 37.704487 Å^3
• Polar Surface Area: 98.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.77
• LOG S: -3.38
• Polar Surface Area: 98.5 Å^2
• Rotatable Bonds: 6