N-methyl-N-(pyrazin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 351854
• Molecular Formular: C21H15F3N4O2
• Molecular Mass: 412.3646096
• Monoisotopic Mass: 412.1147104
• SMILES: n1c(oc2c1cc(C(=O)N(Cc1nccnc1)C)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)Cc1cnccn1
• InChI: InChI=1S/C21H15F3N4O2/c1-28(12-16-11-25-8-9-26-16)20(29)14-4-7-18-17(10-14)27-19(30-18)13-2-5-15(6-3-13)21(22,23)24/h2-11H,12H2,1H3
• InChIKey: ONMBAANMHNBOGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(pyrazin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-methyl-N-(pyrazin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: N-methyl-N-(2-pyrazinylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8910735
• LogD (pH = 7.4): 2.8910766
• Log P: 2.8910768
• Molar Refractivity: 112.4468 cm^3
• Polarizability: 39.41499 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.9
• LOG S: -5.35
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4