2-butyl-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,3-benzoxazole

• ChemBase ID: 584823
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cc2nc(oc2cc1)CCCC
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C22H28N4O2/c1-2-3-8-21-24-19-16-17(9-10-20(19)28-21)22(27)26-14-5-4-7-18(26)11-15-25-13-6-12-23-25/h6,9-10,12-13,16,18H,2-5,7-8,11,14-15H2,1H3
• InChIKey: LRLLXXMROKMYJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,3-benzoxazole
• IUPAC Traditional name: 2-butyl-5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,3-benzoxazole
• Synonyms: 2-butyl-5-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.530132
• LogD (pH = 7.4): 3.530268
• Log P: 3.5302696
• Molar Refractivity: 119.5345 cm^3
• Polarizability: 42.510666 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.76
• LOG S: -5.18
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5