7-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 530103
• Molecular Formular: C19H16N4O2
• Molecular Mass: 332.35594
• Monoisotopic Mass: 332.12732577
• SMILES: n1c(n(nc1C1CC1)c1ccccc1)c1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)c1nc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C19H16N4O2/c24-17-11-25-16-10-13(8-9-15(16)20-17)19-21-18(12-6-7-12)22-23(19)14-4-2-1-3-5-14/h1-5,8-10,12H,6-7,11H2,(H,20,24)
• InChIKey: MEGKUUYTZMDKOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 7-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.433254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4532473
• LogD (pH = 7.4): 3.4532316
• Log P: 3.453271
• Molar Refractivity: 105.4861 cm^3
• Polarizability: 36.33148 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.39
• LOG S: -4.52
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3