1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperazine

• ChemBase ID: 337173
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(noc(c1)CC(C)C)C(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H25N3O4/c1-14(2)9-16-11-17(21-27-16)20(24)23-7-5-22(6-8-23)12-15-3-4-18-19(10-15)26-13-25-18/h3-4,10-11,14H,5-9,12-13H2,1-2H3
• InChIKey: ZPXQGXBLLTZIJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperazine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperazine
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(5-isobutylisoxazol-3-yl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1143076
• LogD (pH = 7.4): 2.656154
• Log P: 2.6701317
• Molar Refractivity: 101.2527 cm^3
• Polarizability: 38.53544 Å^3
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.84
• LOG S: -4.34
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 5