1-benzyl-4-{[4-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazine

• ChemBase ID: 344053
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(C(=O)N2C(C=CC2)CC)nc(oc1)CN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCC1C=CCN1C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-2-19-9-6-10-26(19)22(27)20-17-28-21(23-20)16-25-13-11-24(12-14-25)15-18-7-4-3-5-8-18/h3-9,17,19H,2,10-16H2,1H3
• InChIKey: SDEDBSUVRPXYTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-{[4-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazine
• IUPAC Traditional name: 1-benzyl-4-{[4-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazine
• Synonyms: 1-benzyl-4-({4-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1,3-oxazol-2-yl}methyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.35569087
• LogD (pH = 7.4): 2.0430336
• Log P: 2.479924
• Molar Refractivity: 111.092 cm^3
• Polarizability: 42.18945 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.48
• LOG S: -2.38
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6