3-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 567771
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H22N4O3/c24-18(14-23-16-7-1-2-8-17(16)26-19(23)25)22-12-4-3-6-15(22)9-13-21-11-5-10-20-21/h1-2,5,7-8,10-11,15H,3-4,6,9,12-14H2
• InChIKey: PUQNYFLNRDUMBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(2-oxo-2-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1,3-benzoxazol-2-one
• Synonyms: 3-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.15987
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5136232
• LogD (pH = 7.4): 1.5137577
• Log P: 1.5137594
• Molar Refractivity: 106.7503 cm^3
• Polarizability: 36.788296 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -3.53
• Polar Surface Area: 73.27 Å^2
• Rotatable Bonds: 5