4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1,4-oxazepane

• ChemBase ID: 723613
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCCOCC2)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)N1CCOCCC1)C
• InChI: InChI=1S/C17H21N3O2/c1-13-12-14(2)20(18-13)16-6-4-15(5-7-16)17(21)19-8-3-10-22-11-9-19/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: OZHPLSHWCPTJNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1,4-oxazepane
• IUPAC Traditional name: 4-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-1,4-oxazepane
• Synonyms: 4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5281328
• LogD (pH = 7.4): 1.529431
• Log P: 1.5294476
• Molar Refractivity: 86.9726 cm^3
• Polarizability: 32.930447 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.1
• LOG S: -2.32
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 2