3,5-dimethyl-4-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidin-2-yl)-1,2-oxazole

• ChemBase ID: 825937
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: c1(C2N(Cc3n(c4nccs4)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1cccn1c1nccs1)C
• InChI: InChI=1S/C17H20N4OS/c1-12-16(13(2)22-19-12)15-6-4-8-20(15)11-14-5-3-9-21(14)17-18-7-10-23-17/h3,5,7,9-10,15H,4,6,8,11H2,1-2H3
• InChIKey: HBQDVAKDTBQMCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidin-2-yl)-1,2-oxazole
• IUPAC Traditional name: 3,5-dimethyl-4-(1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}pyrrolidin-2-yl)-1,2-oxazole
• Synonyms: 3,5-dimethyl-4-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidin-2-yl)isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6541387
• LogD (pH = 7.4): 2.4043279
• Log P: 3.0247197
• Molar Refractivity: 101.9193 cm^3
• Polarizability: 34.52852 Å^3
• Polar Surface Area: 47.09 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: 2.79
• LOG S: -2.97
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4