N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 773569
• Molecular Formular: C24H21N5O2
• Molecular Mass: 411.45584
• Monoisotopic Mass: 411.16952494
• SMILES: c12nc(cn1cccn2)CNC(=O)c1cc2nc(oc2cc1)CCCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C24H21N5O2/c30-23(26-15-19-16-29-13-5-12-25-24(29)27-19)18-10-11-21-20(14-18)28-22(31-21)9-4-8-17-6-2-1-3-7-17/h1-3,5-7,10-14,16H,4,8-9,15H2,(H,26,30)
• InChIKey: XABOGBOYEKRDHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8795402
• LogD (pH = 7.4): 2.8807027
• Log P: 2.8807178
• Molar Refractivity: 117.8848 cm^3
• Polarizability: 45.135616 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.36
• LOG S: -6.42
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 7