2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-4H-3,1-benzoxazine-7-carboxamide

• ChemBase ID: 739638
• Molecular Formular: C15H13N3O4
• Molecular Mass: 299.28142
• Monoisotopic Mass: 299.09060591
• SMILES: c1(=O)c2c(nc(o1)C)cc(C(=O)NCc1noc(c1)C)cc2
• Canonical SMILES: Cc1onc(c1)CNC(=O)c1ccc2c(c1)nc(oc2=O)C
• InChI: InChI=1S/C15H13N3O4/c1-8-5-11(18-22-8)7-16-14(19)10-3-4-12-13(6-10)17-9(2)21-15(12)20/h3-6H,7H2,1-2H3,(H,16,19)
• InChIKey: FMICJQCQNSJNCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-4H-3,1-benzoxazine-7-carboxamide
• IUPAC Traditional name: 2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-3,1-benzoxazine-7-carboxamide
• Synonyms: 2-methyl-N-[(5-methyl-3-isoxazolyl)methyl]-4-oxo-4H-3,1-benzoxazine-7-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 1
• Log P: 0.25
• LOG S: -3.48
• Polar Surface Area: 98.23 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.418477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9469678
• LogD (pH = 7.4): 0.9469688
• Log P: 0.9469692
• Molar Refractivity: 80.0973 cm^3
• Polarizability: 28.679165 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 3