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

• ChemBase ID: 738455
• Molecular Formular: C23H22N4O2
• Molecular Mass: 386.44638
• Monoisotopic Mass: 386.17427596
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCCc1nccnc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)NCCc1nccnc1
• InChI: InChI=1S/C23H22N4O2/c28-23(26-12-11-19-16-24-13-14-25-19)18-9-10-21-20(15-18)27-22(29-21)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-10,13-16H,4,7-8,11-12H2,(H,26,28)
• InChIKey: YAFMTAWJSJNVHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.497863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8483307
• LogD (pH = 7.4): 2.8483365
• Log P: 2.8483365
• Molar Refractivity: 109.5388 cm^3
• Polarizability: 43.11081 Å^3
• Polar Surface Area: 80.91 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: 3.08
• LOG S: -6.05
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 8