2-[(4-methoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 747036
• Molecular Formular: C18H15F3N2O3
• Molecular Mass: 364.3185096
• Monoisotopic Mass: 364.10347701
• SMILES: n1c(oc2c1ccc(C(=O)NCC(F)(F)F)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C18H15F3N2O3/c1-25-13-5-2-11(3-6-13)8-16-23-14-7-4-12(9-15(14)26-16)17(24)22-10-18(19,20)21/h2-7,9H,8,10H2,1H3,(H,22,24)
• InChIKey: QPKOEDBMVVGZKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(4-methoxybenzyl)-N-(2,2,2-trifluoroethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.336006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1490088
• LogD (pH = 7.4): 3.1490111
• Log P: 3.1490114
• Molar Refractivity: 87.7741 cm^3
• Polarizability: 33.468857 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.97
• LOG S: -5.33
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4