2-(3-phenylpropyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 489636
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCCc1c[nH]nc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)NCCc1c[nH]nc1
• InChI: InChI=1S/C22H22N4O2/c27-22(23-12-11-17-14-24-25-15-17)18-9-10-20-19(13-18)26-21(28-20)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-10,13-15H,4,7-8,11-12H2,(H,23,27)(H,24,25)
• InChIKey: XLPOJTBETBOBTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpropyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-(3-phenylpropyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-(3-phenylpropyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.084418
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5578995
• LogD (pH = 7.4): 3.5580401
• Log P: 3.558042
• Molar Refractivity: 108.1178 cm^3
• Polarizability: 41.710075 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.4
• LOG S: -5.99
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8