1-[4-({3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]-1H-1,2,4-triazole

• ChemBase ID: 846521
• Molecular Formular: C23H20ClN5O3
• Molecular Mass: 449.8896
• Monoisotopic Mass: 449.12546721
• SMILES: c1(C(=O)N2CC(c3c(Cl)cccc3)CC2)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)N1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C23H20ClN5O3/c24-21-4-2-1-3-20(21)16-9-10-28(12-16)23(30)22-11-19(32-27-22)13-31-18-7-5-17(6-8-18)29-15-25-14-26-29/h1-8,11,14-16H,9-10,12-13H2
• InChIKey: ARDJYPBXANOEFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[4-({3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]-1,2,4-triazole
• Synonyms: 1-{4-[(3-{[3-(2-chlorophenyl)-1-pyrrolidinyl]carbonyl}-5-isoxazolyl)methoxy]phenyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.416257
• LogD (pH = 7.4): 3.4163535
• Log P: 3.4163547
• Molar Refractivity: 121.4013 cm^3
• Polarizability: 45.58574 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.4
• LOG S: -6.01
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 6