1-benzyl-4-({4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,3-oxazol-2-yl}methyl)piperazine

• ChemBase ID: 831489
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O3/c1-28-16-19-7-8-26(14-19)22(27)20-17-29-21(23-20)15-25-11-9-24(10-12-25)13-18-5-3-2-4-6-18/h2-6,17,19H,7-16H2,1H3
• InChIKey: IOLMERPXQIEHDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-({4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,3-oxazol-2-yl}methyl)piperazine
• IUPAC Traditional name: 1-benzyl-4-({4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,3-oxazol-2-yl}methyl)piperazine
• Synonyms: 1-benzyl-4-[(4-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-1,3-oxazol-2-yl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.92039376
• LogD (pH = 7.4): 0.76697284
• Log P: 1.2039108
• Molar Refractivity: 112.3933 cm^3
• Polarizability: 43.130123 Å^3
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.45
• LOG S: -1.02
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 6