4-methyl-7-(4H-1,2,4-triazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 692930
• Molecular Formular: C11H10N4O2
• Molecular Mass: 230.2227
• Monoisotopic Mass: 230.08037558
• SMILES: N1(c2c(cc(n3cnnc3)cc2)OCC1=O)C
• Canonical SMILES: CN1C(=O)COc2c1ccc(c2)n1cnnc1
• InChI: InChI=1S/C11H10N4O2/c1-14-9-3-2-8(15-6-12-13-7-15)4-10(9)17-5-11(14)16/h2-4,6-7H,5H2,1H3
• InChIKey: TXAHZUXIPDWBCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-(4H-1,2,4-triazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 4-methyl-7-(1,2,4-triazol-4-yl)-2H-1,4-benzoxazin-3-one
• Synonyms: 4-methyl-7-(4H-1,2,4-triazol-4-yl)-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.57874274
• LogD (pH = 7.4): -0.5786089
• Log P: -0.57860714
• Molar Refractivity: 72.1056 cm^3
• Polarizability: 23.224136 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.3
• LOG S: -1.94
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 1