4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-2-(thiophen-3-yl)-1,3-oxazole

• ChemBase ID: 736564
• Molecular Formular: C20H22N2O2S
• Molecular Mass: 354.46588
• Monoisotopic Mass: 354.14019895
• SMILES: c1(nc(c(o1)C)CN1C(c2c(OC)cccc2)CCC1)c1cscc1
• Canonical SMILES: COc1ccccc1C1CCCN1Cc1nc(oc1C)c1ccsc1
• InChI: InChI=1S/C20H22N2O2S/c1-14-17(21-20(24-14)15-9-11-25-13-15)12-22-10-5-7-18(22)16-6-3-4-8-19(16)23-2/h3-4,6,8-9,11,13,18H,5,7,10,12H2,1-2H3
• InChIKey: XYYNONQYCCCRIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-2-(thiophen-3-yl)-1,3-oxazole
• IUPAC Traditional name: 4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-2-(thiophen-3-yl)-1,3-oxazole
• Synonyms: 4-{[2-(2-methoxyphenyl)-1-pyrrolidinyl]methyl}-5-methyl-2-(3-thienyl)-1,3-oxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8718727
• LogD (pH = 7.4): 3.5520802
• Log P: 3.9751458
• Molar Refractivity: 110.432 cm^3
• Polarizability: 39.12526 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.2
• LOG S: -3.62
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 4