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

• ChemBase ID: 467563
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCCn1nccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)NCCn1cccn1
• InChI: InChI=1S/C22H22N4O2/c27-22(23-13-15-26-14-5-12-24-26)18-10-11-20-19(16-18)25-21(28-20)9-4-8-17-6-2-1-3-7-17/h1-3,5-7,10-12,14,16H,4,8-9,13,15H2,(H,23,27)
• InChIKey: DPRBGFFUIIQNMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.48049
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4701705
• LogD (pH = 7.4): 3.4703028
• Log P: 3.4703045
• Molar Refractivity: 118.0552 cm^3
• Polarizability: 41.711445 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.81
• LOG S: -6.2
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 8