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

• ChemBase ID: 533694
• Molecular Formular: C24H23N3O2
• Molecular Mass: 385.45832
• Monoisotopic Mass: 385.17902699
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCCc1ccncc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)NCCc1ccncc1
• InChI: InChI=1S/C24H23N3O2/c28-24(26-16-13-19-11-14-25-15-12-19)20-9-10-22-21(17-20)27-23(29-22)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-12,14-15,17H,4,7-8,13,16H2,(H,26,28)
• InChIKey: RSGLDISXWTXBPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.498658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.919889
• LogD (pH = 7.4): 4.034449
• Log P: 4.0361857
• Molar Refractivity: 112.2735 cm^3
• Polarizability: 44.019352 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.04
• LOG S: -6.52
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 8