2-benzyl-N-[3-(pyridin-3-yloxy)propyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 455819
• Molecular Formular: C23H21N3O3
• Molecular Mass: 387.43114
• Monoisotopic Mass: 387.15829155
• SMILES: n1c(oc2c1cc(C(=O)NCCCOc1cnccc1)cc2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)Cc1ccccc1)NCCCOc1cccnc1
• InChI: InChI=1S/C23H21N3O3/c27-23(25-12-5-13-28-19-8-4-11-24-16-19)18-9-10-21-20(15-18)26-22(29-21)14-17-6-2-1-3-7-17/h1-4,6-11,15-16H,5,12-14H2,(H,25,27)
• InChIKey: LEVGIPBCTWMZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[3-(pyridin-3-yloxy)propyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[3-(pyridin-3-yloxy)propyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-benzyl-N-[3-(3-pyridinyloxy)propyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.500339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7680645
• LogD (pH = 7.4): 2.8369508
• Log P: 2.8379233
• Molar Refractivity: 109.1215 cm^3
• Polarizability: 42.913956 Å^3
• Polar Surface Area: 77.25 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: 3.91
• LOG S: -5.67
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 8