5-phenyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 668021
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c1(nc(cs1)CNC(=O)c1noc(c1)c1ccccc1)N1CCCC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H18N4O2S/c23-17(15-10-16(24-21-15)13-6-2-1-3-7-13)19-11-14-12-25-18(20-14)22-8-4-5-9-22/h1-3,6-7,10,12H,4-5,8-9,11H2,(H,19,23)
• InChIKey: PIMDXXNNPCUNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-phenyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-phenyl-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.548798
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.027635
• LogD (pH = 7.4): 3.028006
• Log P: 3.0280135
• Molar Refractivity: 96.8585 cm^3
• Polarizability: 37.09498 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -2.84
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5