5-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-2-(2-phenylethyl)-1,3-benzoxazole

• ChemBase ID: 364100
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)CCc2ccccc2)CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C23H25N3O2/c27-23(26-14-13-25-12-4-7-19(25)16-26)18-9-10-21-20(15-18)24-22(28-21)11-8-17-5-2-1-3-6-17/h1-3,5-6,9-10,15,19H,4,7-8,11-14,16H2
• InChIKey: ATFLVFOXHJUHPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-2-(2-phenylethyl)-1,3-benzoxazole
• IUPAC Traditional name: 5-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-2-(2-phenylethyl)-1,3-benzoxazole
• Synonyms: 5-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-2-(2-phenylethyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.43555838
• LogD (pH = 7.4): 2.1820488
• Log P: 3.3325152
• Molar Refractivity: 108.6198 cm^3
• Polarizability: 42.751945 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.35
• LOG S: -3.65
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4