N-[(4-chlorophenyl)methyl]-3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propanamide

• ChemBase ID: 433695
• Molecular Formular: C16H23ClN2O3
• Molecular Mass: 326.81842
• Monoisotopic Mass: 326.13972029
• SMILES: C(=O)(CCN1CC(COCC1)CO)NCc1ccc(Cl)cc1
• Canonical SMILES: OCC1COCCN(C1)CCC(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H23ClN2O3/c17-15-3-1-13(2-4-15)9-18-16(21)5-6-19-7-8-22-12-14(10-19)11-20/h1-4,14,20H,5-12H2,(H,18,21)
• InChIKey: ZDOJSOUBOZWSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]-3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propanamide
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]-3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propanamide
• Synonyms: N-(4-chlorobenzyl)-3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1357934
• LogD (pH = 7.4): -0.3980508
• Log P: 0.7956001
• Molar Refractivity: 86.8326 cm^3
• Polarizability: 33.947063 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -2.84
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6