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

• ChemBase ID: 603859
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: n1(c(nc(n1)CCOC)c1cc2c(NC(=O)CO2)cc1)Cc1ccccc1
• Canonical SMILES: COCCc1nn(c(n1)c1ccc2c(c1)OCC(=O)N2)Cc1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-26-10-9-18-22-20(24(23-18)12-14-5-3-2-4-6-14)15-7-8-16-17(11-15)27-13-19(25)21-16/h2-8,11H,9-10,12-13H2,1H3,(H,21,25)
• InChIKey: WSSUZACZXZOQTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4414425
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7735023
• LogD (pH = 7.4): 2.7735105
• Log P: 2.7735493
• Molar Refractivity: 124.394 cm^3
• Polarizability: 38.841587 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.57
• LOG S: -4.05
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6