N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 653016
• Molecular Formular: C22H22N4O4
• Molecular Mass: 406.43448
• Monoisotopic Mass: 406.1641052
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCCOc1nonc1C)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)NCCOc1nonc1C
• InChI: InChI=1S/C22H22N4O4/c1-15-22(26-30-25-15)28-13-12-23-21(27)17-10-11-19-18(14-17)24-20(29-19)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-11,14H,5,8-9,12-13H2,1H3,(H,23,27)
• InChIKey: NVPSKLQIEXPSSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471192
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1994448
• LogD (pH = 7.4): 3.1994462
• Log P: 3.1994462
• Molar Refractivity: 110.8906 cm^3
• Polarizability: 42.471485 Å^3
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.81
• LOG S: -6.26
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 9