6-(hydroxymethyl)-N-[3-(4-methylphenyl)phenyl]-1,4-oxazepane-4-carboxamide

• ChemBase ID: 683793
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1cc(c2ccc(cc2)C)ccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C20H24N2O3/c1-15-5-7-17(8-6-15)18-3-2-4-19(11-18)21-20(24)22-9-10-25-14-16(12-22)13-23/h2-8,11,16,23H,9-10,12-14H2,1H3,(H,21,24)
• InChIKey: XXFATPKVYZDNAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(hydroxymethyl)-N-[3-(4-methylphenyl)phenyl]-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: 6-(hydroxymethyl)-N-[3-(4-methylphenyl)phenyl]-1,4-oxazepane-4-carboxamide
• Synonyms: 6-(hydroxymethyl)-N-(4'-methylbiphenyl-3-yl)-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2621
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6305928
• LogD (pH = 7.4): 2.6305923
• Log P: 2.6305928
• Molar Refractivity: 99.4927 cm^3
• Polarizability: 38.846313 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.05
• LOG S: -3.43
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3