5-(2,6-dimethylphenoxymethyl)-3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazole

• ChemBase ID: 734336
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(C(=O)N2CC3N(CC2)CCC3)noc(c1)COc1c(cccc1C)C
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C20H25N3O3/c1-14-5-3-6-15(2)19(14)25-13-17-11-18(21-26-17)20(24)23-10-9-22-8-4-7-16(22)12-23/h3,5-6,11,16H,4,7-10,12-13H2,1-2H3
• InChIKey: VYJNXDBYXHVJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dimethylphenoxymethyl)-3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazole
• IUPAC Traditional name: 5-(2,6-dimethylphenoxymethyl)-3-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazole
• Synonyms: 2-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.15437521
• LogD (pH = 7.4): 1.9273641
• Log P: 2.8479638
• Molar Refractivity: 100.2968 cm^3
• Polarizability: 37.765457 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.75
• LOG S: -3.07
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4