1-cyclohexyl-4-[5-(phenoxymethyl)-1,2-oxazole-3-carbonyl]-1,4-diazepane

• ChemBase ID: 431958
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(noc(c1)COc1ccccc1)C(=O)N1CCN(C2CCCCC2)CCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccccc1)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H29N3O3/c26-22(21-16-20(28-23-21)17-27-19-10-5-2-6-11-19)25-13-7-12-24(14-15-25)18-8-3-1-4-9-18/h2,5-6,10-11,16,18H,1,3-4,7-9,12-15,17H2
• InChIKey: VQGVIELGHCDBLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-[5-(phenoxymethyl)-1,2-oxazole-3-carbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-cyclohexyl-4-[5-(phenoxymethyl)-1,2-oxazole-3-carbonyl]-1,4-diazepane
• Synonyms: 1-cyclohexyl-4-{[5-(phenoxymethyl)-3-isoxazolyl]carbonyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.16144492
• LogD (pH = 7.4): 1.8542322
• Log P: 3.2147868
• Molar Refractivity: 108.8828 cm^3
• Polarizability: 41.59261 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.12
• LOG S: -3.49
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5