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

• ChemBase ID: 710339
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCCCOC(C)C)c2
• Canonical SMILES: CC(OCCCNC(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1)C
• InChI: InChI=1S/C23H28N2O3/c1-17(2)27-15-7-14-24-23(26)19-12-13-21-20(16-19)25-22(28-21)11-6-10-18-8-4-3-5-9-18/h3-5,8-9,12-13,16-17H,6-7,10-11,14-15H2,1-2H3,(H,24,26)
• InChIKey: QGIDABPRJBOVOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5020485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.027089
• LogD (pH = 7.4): 4.027091
• Log P: 4.027091
• Molar Refractivity: 110.1391 cm^3
• Polarizability: 43.372196 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.65
• LOG S: -6.58
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 9