1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-ethylpyrrolidine-3-carboxamide

• ChemBase ID: 355879
• Molecular Formular: C18H22ClN3O2
• Molecular Mass: 347.83918
• Monoisotopic Mass: 347.14005464
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-3-20-17(23)14-7-8-22(10-14)11-16-12(2)24-18(21-16)13-5-4-6-15(19)9-13/h4-6,9,14H,3,7-8,10-11H2,1-2H3,(H,20,23)
• InChIKey: RGOQLOGKOFWEIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-ethylpyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-ethylpyrrolidine-3-carboxamide
• Synonyms: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-ethylpyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.342155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23054507
• LogD (pH = 7.4): 1.5411845
• Log P: 2.324373
• Molar Refractivity: 104.9384 cm^3
• Polarizability: 36.954422 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -3.93
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5