1-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}azepan-2-one

• ChemBase ID: 476513
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: N1(C(=O)CCCCC1)CC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)CN1CCCCCC1=O
• InChI: InChI=1S/C17H26N4O3/c22-16-6-2-1-3-8-20(16)14-17(23)19-9-5-11-24-15(12-19)13-21-10-4-7-18-21/h4,7,10,15H,1-3,5-6,8-9,11-14H2
• InChIKey: PLFZZMQXMXNJAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}azepan-2-one
• IUPAC Traditional name: 1-{2-oxo-2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}azepan-2-one
• Synonyms: 1-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.451914
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.21772482
• LogD (pH = 7.4): -0.21759741
• Log P: -0.21759579
• Molar Refractivity: 100.6593 cm^3
• Polarizability: 34.61503 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.62
• LOG S: -2.17
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4