4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 572984
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: c1(onc(c1)C)CN1CC(Cn2nccc2)OCCC1
• Canonical SMILES: Cc1noc(c1)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C14H20N4O2/c1-12-8-13(20-16-12)9-17-5-3-7-19-14(10-17)11-18-6-2-4-15-18/h2,4,6,8,14H,3,5,7,9-11H2,1H3
• InChIKey: GDUFXOWFIPJANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-[(3-methylisoxazol-5-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5899816
• LogD (pH = 7.4): 0.07138323
• Log P: 0.46136656
• Molar Refractivity: 87.1142 cm^3
• Polarizability: 28.79741 Å^3
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.89
• LOG S: -0.97
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 4