2-(propan-2-yl)-N-(pyridin-2-ylmethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 537828
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: n1c(oc2c1cc(C(=O)NCc1ncccc1)cc2)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)C(C)C)NCc1ccccn1
• InChI: InChI=1S/C17H17N3O2/c1-11(2)17-20-14-9-12(6-7-15(14)22-17)16(21)19-10-13-5-3-4-8-18-13/h3-9,11H,10H2,1-2H3,(H,19,21)
• InChIKey: QEUBGQAYEFRVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-N-(pyridin-2-ylmethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-(pyridin-2-ylmethyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-isopropyl-N-(2-pyridinylmethyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.335823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3310704
• LogD (pH = 7.4): 2.34881
• Log P: 2.3490412
• Molar Refractivity: 82.2738 cm^3
• Polarizability: 32.638668 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -4.66
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3