6-hydroxy-N-[3-(2-methoxyphenyl)phenyl]-1,4-oxazepane-4-carboxamide

• ChemBase ID: 717145
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: C(=O)(N1CC(O)COCC1)Nc1cc(c2c(OC)cccc2)ccc1
• Canonical SMILES: COc1ccccc1c1cccc(c1)NC(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C19H22N2O4/c1-24-18-8-3-2-7-17(18)14-5-4-6-15(11-14)20-19(23)21-9-10-25-13-16(22)12-21/h2-8,11,16,22H,9-10,12-13H2,1H3,(H,20,23)
• InChIKey: FERQQHSJSBEKEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-N-[3-(2-methoxyphenyl)phenyl]-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: 6-hydroxy-N-[3-(2-methoxyphenyl)phenyl]-1,4-oxazepane-4-carboxamide
• Synonyms: 6-hydroxy-N-(2'-methoxybiphenyl-3-yl)-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1728115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9654815
• LogD (pH = 7.4): 1.9654808
• Log P: 1.9654815
• Molar Refractivity: 96.0275 cm^3
• Polarizability: 37.752693 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.14
• LOG S: -2.67
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 3