2-[(2-fluorophenyl)methyl]-6-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,3-benzoxazole

• ChemBase ID: 556141
• Molecular Formular: C22H22FN3O2
• Molecular Mass: 379.4273832
• Monoisotopic Mass: 379.16960518
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)Cc2c(F)cccc2)CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C22H22FN3O2/c23-18-6-2-1-4-15(18)13-21-24-19-8-7-16(12-20(19)28-21)22(27)26-11-10-25-9-3-5-17(25)14-26/h1-2,4,6-8,12,17H,3,5,9-11,13-14H2
• InChIKey: VEGLKPNQOQTJNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluorophenyl)methyl]-6-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,3-benzoxazole
• IUPAC Traditional name: 2-[(2-fluorophenyl)methyl]-6-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1,3-benzoxazole
• Synonyms: 2-(2-fluorobenzyl)-6-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.13980237
• LogD (pH = 7.4): 1.8876945
• Log P: 3.0306485
• Molar Refractivity: 104.2352 cm^3
• Polarizability: 40.62595 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.35
• LOG S: -3.45
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3