[(2S)-1-[2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carbonyl]pyrrolidin-2-yl]methanol

• ChemBase ID: 465076
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: c1(C(=O)N2[C@H](CO)CCC2)nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H30N4O3/c28-17-20-9-5-11-27(20)23(29)21-18-30-22(24-21)16-26-14-12-25(13-15-26)10-4-8-19-6-2-1-3-7-19/h1-4,6-8,18,20,28H,5,9-17H2/b8-4+/t20-/m0/s1
• InChIKey: SJMVVWKUZQMBCH-BFSLETRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-[2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carbonyl]pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-[2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carbonyl]pyrrolidin-2-yl]methanol
• Synonyms: ((2S)-1-{[2-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-1,3-oxazol-4-yl]carbonyl}-2-pyrrolidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093799
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0777841
• LogD (pH = 7.4): 1.378767
• Log P: 1.5705141
• Molar Refractivity: 117.6217 cm^3
• Polarizability: 44.729786 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.44
• LOG S: -2.25
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 7