N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 681591
• Molecular Formular: C22H19F3N4O2
• Molecular Mass: 428.4070696
• Monoisotopic Mass: 428.14601053
• SMILES: n1c(oc2c1cc(C(=O)N(Cc1n(ccn1)CC)C)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C22H19F3N4O2/c1-3-29-11-10-26-19(29)13-28(2)21(30)15-6-9-18-17(12-15)27-20(31-18)14-4-7-16(8-5-14)22(23,24)25/h4-12H,3,13H2,1-2H3
• InChIKey: FBHVAPSPMOFWEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2458444
• LogD (pH = 7.4): 3.7634726
• Log P: 3.7801301
• Molar Refractivity: 119.2099 cm^3
• Polarizability: 41.613083 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.73
• LOG S: -6.26
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4