1-(2-methanesulfonylethyl)-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazine

• ChemBase ID: 556901
• Molecular Formular: C15H25N3O4S
• Molecular Mass: 343.4417
• Monoisotopic Mass: 343.1565773
• SMILES: c1(C(=O)N2CCN(CCS(=O)(=O)C)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCN(CC1)CCS(=O)(=O)C)C
• InChI: InChI=1S/C15H25N3O4S/c1-12(2)10-13-11-14(22-16-13)15(19)18-6-4-17(5-7-18)8-9-23(3,20)21/h11-12H,4-10H2,1-3H3
• InChIKey: YGSQSUXRWINJRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methanesulfonylethyl)-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazine
• IUPAC Traditional name: 1-(2-methanesulfonylethyl)-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazine
• Synonyms: 1-[(3-isobutyl-5-isoxazolyl)carbonyl]-4-[2-(methylsulfonyl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.40028515
• LogD (pH = 7.4): -0.3545251
• Log P: -0.35390934
• Molar Refractivity: 88.7348 cm^3
• Polarizability: 34.390244 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.99
• LOG S: -2.17
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 6