N-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-1-methylazepane-2-carboxamide

• ChemBase ID: 351945
• Molecular Formular: C18H22ClN3O2
• Molecular Mass: 347.83918
• Monoisotopic Mass: 347.14005464
• SMILES: c1(cc(no1)CNC(=O)C1N(C)CCCCC1)c1c(Cl)cccc1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1noc(c1)c1ccccc1Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-22-10-6-2-3-9-16(22)18(23)20-12-13-11-17(24-21-13)14-7-4-5-8-15(14)19/h4-5,7-8,11,16H,2-3,6,9-10,12H2,1H3,(H,20,23)
• InChIKey: KIZFKWSRDVEIKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-1-methylazepane-2-carboxamide
• IUPAC Traditional name: N-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-1-methylazepane-2-carboxamide
• Synonyms: N-{[5-(2-chlorophenyl)-3-isoxazolyl]methyl}-1-methyl-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.853457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61667484
• LogD (pH = 7.4): 2.3563468
• Log P: 2.933539
• Molar Refractivity: 94.6308 cm^3
• Polarizability: 37.72087 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -3.68
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4