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

• ChemBase ID: 507447
• Molecular Formular: C17H20ClN3O2
• Molecular Mass: 333.8126
• Monoisotopic Mass: 333.12440458
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C17H20ClN3O2/c1-11-15(10-21-7-6-13(9-21)16(22)19-2)20-17(23-11)12-4-3-5-14(18)8-12/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,19,22)
• InChIKey: KWCAWBQWCUPWMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.377429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.63647723
• LogD (pH = 7.4): 1.1372532
• Log P: 1.967565
• Molar Refractivity: 100.1898 cm^3
• Polarizability: 35.11613 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.38
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4