1-(2,3-dihydro-1H-inden-2-yl)-4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperazine

• ChemBase ID: 682232
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O2/c1-14(2)19-13-18(21-25-19)20(24)23-9-7-22(8-10-23)17-11-15-5-3-4-6-16(15)12-17/h3-6,13-14,17H,7-12H2,1-2H3
• InChIKey: ROHUMWVEKXOJSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperazine
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-(5-isopropyl-1,2-oxazole-3-carbonyl)piperazine
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(5-isopropyl-3-isoxazolyl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3582479
• LogD (pH = 7.4): 2.8527842
• Log P: 3.0686
• Molar Refractivity: 98.5426 cm^3
• Polarizability: 36.998306 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: 1.82
• LOG S: -3.23
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3