N-[2-chloro-5-(2-methoxyacetamido)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase ID: 320162
• Molecular Formular: C15H20ClN3O5
• Molecular Mass: 357.7894
• Monoisotopic Mass: 357.10914844
• SMILES: C(=O)(N1CC(O)COCC1)Nc1cc(NC(=O)COC)ccc1Cl
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)N1CCOCC(C1)O)Cl
• InChI: InChI=1S/C15H20ClN3O5/c1-23-9-14(21)17-10-2-3-12(16)13(6-10)18-15(22)19-4-5-24-8-11(20)7-19/h2-3,6,11,20H,4-5,7-9H2,1H3,(H,17,21)(H,18,22)
• InChIKey: BUMVRSWXPCGVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-chloro-5-(2-methoxyacetamido)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-[2-chloro-5-(2-methoxyacetamido)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• Synonyms: N-{2-chloro-5-[(methoxyacetyl)amino]phenyl}-6-hydroxy-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850102
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.14356071
• LogD (pH = 7.4): 0.14354625
• Log P: 0.14356089
• Molar Refractivity: 90.5493 cm^3
• Polarizability: 33.75691 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.15
• LOG S: -2.99
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 4