5-{1-[5-(2-chlorophenyl)furan-2-carbonyl]pyrrolidin-2-yl}-3-methyl-1,2-oxazole

• ChemBase ID: 421045
• Molecular Formular: C19H17ClN2O3
• Molecular Mass: 356.80288
• Monoisotopic Mass: 356.09277009
• SMILES: N1(C(=O)c2oc(c3c(Cl)cccc3)cc2)C(c2onc(c2)C)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C19H17ClN2O3/c1-12-11-18(25-21-12)15-7-4-10-22(15)19(23)17-9-8-16(24-17)13-5-2-3-6-14(13)20/h2-3,5-6,8-9,11,15H,4,7,10H2,1H3
• InChIKey: MXFOQNPBMQYKAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[5-(2-chlorophenyl)furan-2-carbonyl]pyrrolidin-2-yl}-3-methyl-1,2-oxazole
• IUPAC Traditional name: 5-{1-[5-(2-chlorophenyl)furan-2-carbonyl]pyrrolidin-2-yl}-3-methyl-1,2-oxazole
• Synonyms: 5-{1-[5-(2-chlorophenyl)-2-furoyl]-2-pyrrolidinyl}-3-methylisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1087062
• LogD (pH = 7.4): 3.1087103
• Log P: 3.1087103
• Molar Refractivity: 94.874 cm^3
• Polarizability: 36.84897 Å^3
• Polar Surface Area: 59.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.12
• LOG S: -4.47
• Polar Surface Area: 59.48 Å^2
• Rotatable Bonds: 3