2-(3-fluorophenyl)-5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 506787
• Molecular Formular: C22H23FN2O4
• Molecular Mass: 398.4274232
• Monoisotopic Mass: 398.16418545
• SMILES: n1c(oc2c1cc(C(=O)N1CCC(CC1)OCCOC)cc2)c1cc(F)ccc1
• Canonical SMILES: COCCOC1CCN(CC1)C(=O)c1ccc2c(c1)nc(o2)c1cccc(c1)F
• InChI: InChI=1S/C22H23FN2O4/c1-27-11-12-28-18-7-9-25(10-8-18)22(26)16-5-6-20-19(14-16)24-21(29-20)15-3-2-4-17(23)13-15/h2-6,13-14,18H,7-12H2,1H3
• InChIKey: YNTGMCBXCHIAST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-(3-fluorophenyl)-5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-(3-fluorophenyl)-5-{[4-(2-methoxyethoxy)-1-piperidinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.17
• LOG S: -4.66
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.6995401
• LogD (pH = 7.4): 2.6995406
• Log P: 2.6995406
• Molar Refractivity: 116.4319 cm^3
• Polarizability: 41.986633 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4