4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-oxazepan-5-one

• ChemBase ID: 677466
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: n1c(noc1c1ccccc1)CN1C(=O)CCOCC1
• Canonical SMILES: O=C1CCOCCN1Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C14H15N3O3/c18-13-6-8-19-9-7-17(13)10-12-15-14(20-16-12)11-4-2-1-3-5-11/h1-5H,6-10H2
• InChIKey: DVIFSKRLCZBPJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-oxazepan-5-one
• IUPAC Traditional name: 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-oxazepan-5-one
• Synonyms: 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-oxazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3481046
• LogD (pH = 7.4): 1.3481046
• Log P: 1.3481046
• Molar Refractivity: 83.2841 cm^3
• Polarizability: 27.961592 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.48
• LOG S: -2.46
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 3