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

• ChemBase ID: 604004
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: C(=O)(N1CC(O)COCC1)Nc1c(Oc2cc(ccc2)C)cccc1
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccccc1Oc1cccc(c1)C
• InChI: InChI=1S/C19H22N2O4/c1-14-5-4-6-16(11-14)25-18-8-3-2-7-17(18)20-19(23)21-9-10-24-13-15(22)12-21/h2-8,11,15,22H,9-10,12-13H2,1H3,(H,20,23)
• InChIKey: YIFCPBHWALDFFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.742528
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4896357
• LogD (pH = 7.4): 2.489617
• Log P: 2.489636
• Molar Refractivity: 95.7101 cm^3
• Polarizability: 36.393494 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: 2.15
• LOG S: -3.53
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 3