2-cyclopropyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 580150
• Molecular Formular: C18H14F3N3O2
• Molecular Mass: 361.3178696
• Monoisotopic Mass: 361.10381136
• SMILES: c1(nc2c(o1)cc(C(=O)NC(C(F)(F)F)c1ncccc1)cc2)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CC1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C18H14F3N3O2/c19-18(20,21)15(13-3-1-2-8-22-13)24-16(25)11-6-7-12-14(9-11)26-17(23-12)10-4-5-10/h1-3,6-10,15H,4-5H2,(H,24,25)
• InChIKey: QRRAYNLBQUPGAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclopropyl-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.974416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0440712
• LogD (pH = 7.4): 3.0421553
• Log P: 3.052368
• Molar Refractivity: 85.667 cm^3
• Polarizability: 33.01304 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -5.48
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4