2-[(2-fluorophenyl)methyl]-N-[3-(morpholin-4-yl)propyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 545472
• Molecular Formular: C22H24FN3O3
• Molecular Mass: 397.4426632
• Monoisotopic Mass: 397.18016986
• SMILES: n1c(oc2c1ccc(C(=O)NCCCN1CCOCC1)c2)Cc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)NCCCN1CCOCC1
• InChI: InChI=1S/C22H24FN3O3/c23-18-5-2-1-4-16(18)15-21-25-19-7-6-17(14-20(19)29-21)22(27)24-8-3-9-26-10-12-28-13-11-26/h1-2,4-7,14H,3,8-13,15H2,(H,24,27)
• InChIKey: MOZDMFMWWASSBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluorophenyl)methyl]-N-[3-(morpholin-4-yl)propyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(2-fluorophenyl)methyl]-N-[3-(morpholin-4-yl)propyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(2-fluorobenzyl)-N-[3-(4-morpholinyl)propyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.459783
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.88281
• LogD (pH = 7.4): 2.2197244
• Log P: 2.354392
• Molar Refractivity: 108.0362 cm^3
• Polarizability: 42.054714 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.5
• LOG S: -3.89
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7