6-hydroxy-N-[4-(3-methoxyphenoxy)phenyl]-1,4-oxazepane-4-carboxamide

• ChemBase ID: 611762
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: C(=O)(N1CC(O)COCC1)Nc1ccc(Oc2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)Oc1ccc(cc1)NC(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C19H22N2O5/c1-24-17-3-2-4-18(11-17)26-16-7-5-14(6-8-16)20-19(23)21-9-10-25-13-15(22)12-21/h2-8,11,15,22H,9-10,12-13H2,1H3,(H,20,23)
• InChIKey: YTVBUAHELMWOSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-N-[4-(3-methoxyphenoxy)phenyl]-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: 6-hydroxy-N-[4-(3-methoxyphenoxy)phenyl]-1,4-oxazepane-4-carboxamide
• Synonyms: 6-hydroxy-N-[4-(3-methoxyphenoxy)phenyl]-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.651065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8185433
• LogD (pH = 7.4): 1.8185431
• Log P: 1.8185433
• Molar Refractivity: 97.1321 cm^3
• Polarizability: 37.163258 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.55
• LOG S: -2.28
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 4