6-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2-(2-methoxyethyl)-1,3-benzoxazole

• ChemBase ID: 330121
• Molecular Formular: C22H23FN2O4
• Molecular Mass: 398.4274232
• Monoisotopic Mass: 398.16418545
• SMILES: n1c(oc2c1ccc(C(=O)N1CCC(CC1)Oc1ccc(F)cc1)c2)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C22H23FN2O4/c1-27-13-10-21-24-19-7-2-15(14-20(19)29-21)22(26)25-11-8-18(9-12-25)28-17-5-3-16(23)4-6-17/h2-7,14,18H,8-13H2,1H3
• InChIKey: FHHWTNUGLLYFDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2-(2-methoxyethyl)-1,3-benzoxazole
• IUPAC Traditional name: 6-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2-(2-methoxyethyl)-1,3-benzoxazole
• Synonyms: 6-{[4-(4-fluorophenoxy)-1-piperidinyl]carbonyl}-2-(2-methoxyethyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5987241
• LogD (pH = 7.4): 2.598727
• Log P: 2.598727
• Molar Refractivity: 105.389 cm^3
• Polarizability: 41.22327 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.93
• LOG S: -4.51
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 5