3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-5-(propan-2-yl)-1,2-oxazole

• ChemBase ID: 458817
• Molecular Formular: C17H19ClN2O2
• Molecular Mass: 318.79796
• Monoisotopic Mass: 318.11350554
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C17H19ClN2O2/c1-11(2)16-9-15(19-22-16)17(21)20-8-7-12(10-20)13-5-3-4-6-14(13)18/h3-6,9,11-12H,7-8,10H2,1-2H3
• InChIKey: YMZCTKBPSZIFQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-5-(propan-2-yl)-1,2-oxazole
• IUPAC Traditional name: 3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-5-isopropyl-1,2-oxazole
• Synonyms: 3-{[3-(2-chlorophenyl)-1-pyrrolidinyl]carbonyl}-5-isopropylisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6173093
• LogD (pH = 7.4): 3.6173096
• Log P: 3.6173096
• Molar Refractivity: 87.0575 cm^3
• Polarizability: 32.72118 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.27
• LOG S: -3.46
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3