4-(furan-3-carbonyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 538073
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: C(=O)(N1CC(Cn2nccc2)OCCC1)c1cocc1
• Canonical SMILES: O=C(c1cocc1)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C14H17N3O3/c18-14(12-3-8-19-11-12)16-5-2-7-20-13(9-16)10-17-6-1-4-15-17/h1,3-4,6,8,11,13H,2,5,7,9-10H2
• InChIKey: OQKOKFAHJUHANA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-3-carbonyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-(furan-3-carbonyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-(3-furoyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.54216206
• LogD (pH = 7.4): 0.54228944
• Log P: 0.54229105
• Molar Refractivity: 84.0457 cm^3
• Polarizability: 27.503181 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.23
• LOG S: -2.71
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 3