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

• ChemBase ID: 313627
• Molecular Formular: C25H25N3O3
• Molecular Mass: 415.4843
• Monoisotopic Mass: 415.18959168
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCC(Oc1cnccc1)C)c2
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C25H25N3O3/c1-18(30-21-10-6-14-26-17-21)16-27-25(29)20-12-13-23-22(15-20)28-24(31-23)11-5-9-19-7-3-2-4-8-19/h2-4,6-8,10,12-15,17-18H,5,9,11,16H2,1H3,(H,27,29)
• InChIKey: KRXPIXZTWHXRLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467351
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0158525
• LogD (pH = 7.4): 4.0827346
• Log P: 4.083676
• Molar Refractivity: 117.8769 cm^3
• Polarizability: 46.52692 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.75
• LOG S: -6.48
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 9