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

• ChemBase ID: 500716
• Molecular Formular: C18H16ClN3O2S
• Molecular Mass: 373.85654
• Monoisotopic Mass: 373.06517545
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)cc(no1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)c1onc(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H16ClN3O2S/c19-14-5-2-1-4-12(14)10-13-11-16(24-21-13)18(23)22-8-3-6-15(22)17-20-7-9-25-17/h1-2,4-5,7,9,11,15H,3,6,8,10H2
• InChIKey: GCDBBRJQJPASRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chlorophenyl)methyl]-5-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazole
• IUPAC Traditional name: 3-[(2-chlorophenyl)methyl]-5-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazole
• Synonyms: 3-(2-chlorobenzyl)-5-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1995604
• LogD (pH = 7.4): 3.1997235
• Log P: 3.1997256
• Molar Refractivity: 96.8018 cm^3
• Polarizability: 36.460304 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.04
• LOG S: -4.93
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4