3-oxo-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase ID: 334331
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: N1c2c(OCC1=O)cc(C(=O)NC(CCn1nccc1)C)cc2
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)OCC(=O)N2)CCn1cccn1
• InChI: InChI=1S/C16H18N4O3/c1-11(5-8-20-7-2-6-17-20)18-16(22)12-3-4-13-14(9-12)23-10-15(21)19-13/h2-4,6-7,9,11H,5,8,10H2,1H3,(H,18,22)(H,19,21)
• InChIKey: QNNPHHHSBHDYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC Traditional name: 3-oxo-N-[4-(pyrazol-1-yl)butan-2-yl]-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• Synonyms: N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.366507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5349091
• LogD (pH = 7.4): 0.5349997
• Log P: 0.535046
• Molar Refractivity: 97.0768 cm^3
• Polarizability: 31.800734 Å^3
• Polar Surface Area: 85.25 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: 0.1
• LOG S: -2.89
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 5