N-[(2,5-difluorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 323153
• Molecular Formular: C24H20F2N2O4
• Molecular Mass: 438.4234064
• Monoisotopic Mass: 438.13911357
• SMILES: n1c(oc2c1ccc(C(=O)NCc1c(ccc(c1)F)F)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCc1cc(F)ccc1F
• InChI: InChI=1S/C24H20F2N2O4/c1-30-20-8-3-14(9-22(20)31-2)10-23-28-19-7-4-15(12-21(19)32-23)24(29)27-13-16-11-17(25)5-6-18(16)26/h3-9,11-12H,10,13H2,1-2H3,(H,27,29)
• InChIKey: OISCHCSPOMWMKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-difluorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: N-[(2,5-difluorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: N-(2,5-difluorobenzyl)-2-(3,4-dimethoxybenzyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.292238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0461183
• LogD (pH = 7.4): 4.0461206
• Log P: 4.0461206
• Molar Refractivity: 113.8326 cm^3
• Polarizability: 43.838047 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.67
• LOG S: -6.33
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5