N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-yl]acetamide

• ChemBase ID: 329079
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1cc(no1)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1onc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C22H25N3O3/c1-14-4-7-17(8-5-14)20-10-18(28-24-20)11-25-12-19(21(13-25)23-16(3)26)22-9-6-15(2)27-22/h4-10,19,21H,11-13H2,1-3H3,(H,23,26)/t19-,21-/m1/s1
• InChIKey: QVUUKKQKPYXJHF-TZIWHRDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-yl]acetamide
• Synonyms: N-((3S*,4R*)-4-(5-methyl-2-furyl)-1-{[3-(4-methylphenyl)-5-isoxazolyl]methyl}-3-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.968392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25595012
• LogD (pH = 7.4): 2.016464
• Log P: 2.6938581
• Molar Refractivity: 107.531 cm^3
• Polarizability: 42.14061 Å^3
• Polar Surface Area: 71.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.2
• LOG S: -3.85
• Polar Surface Area: 71.51 Å^2
• Rotatable Bonds: 5