6-(hydroxymethyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-1,4-oxazepane-4-carboxamide

• ChemBase ID: 840101
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: c1(nc2c(o1)cc(NC(=O)N1CC(COCC1)CO)cc2)c1c(C)cccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1ccc2c(c1)oc(n2)c1ccccc1C
• InChI: InChI=1S/C21H23N3O4/c1-14-4-2-3-5-17(14)20-23-18-7-6-16(10-19(18)28-20)22-21(26)24-8-9-27-13-15(11-24)12-25/h2-7,10,15,25H,8-9,11-13H2,1H3,(H,22,26)
• InChIKey: IOGZAJIUHBBQCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(hydroxymethyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: 6-(hydroxymethyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-1,4-oxazepane-4-carboxamide
• Synonyms: 6-(hydroxymethyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.778686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3547554
• LogD (pH = 7.4): 2.3547556
• Log P: 2.3547573
• Molar Refractivity: 116.1232 cm^3
• Polarizability: 41.669277 Å^3
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.09
• LOG S: -3.77
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 3