6-hydroxy-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1,4-oxazepane-4-carboxamide

• ChemBase ID: 366679
• Molecular Formular: C15H19N3O5
• Molecular Mass: 321.32846
• Monoisotopic Mass: 321.13247072
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)N1CC(O)COCC1)cc2)C
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccc2c(c1)OCC(=O)N2C
• InChI: InChI=1S/C15H19N3O5/c1-17-12-3-2-10(6-13(12)23-9-14(17)20)16-15(21)18-4-5-22-8-11(19)7-18/h2-3,6,11,19H,4-5,7-9H2,1H3,(H,16,21)
• InChIKey: XWZGCUXNEGFPBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: 6-hydroxy-N-(4-methyl-3-oxo-2H-1,4-benzoxazin-7-yl)-1,4-oxazepane-4-carboxamide
• Synonyms: 6-hydroxy-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.084921
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.87863845
• LogD (pH = 7.4): -0.8786393
• Log P: -0.87863845
• Molar Refractivity: 82.3111 cm^3
• Polarizability: 31.08186 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.71
• LOG S: -2.25
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 1