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

• ChemBase ID: 761360
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H20N4O2S/c1-13-16(17(22-25-13)14-7-3-2-4-8-14)18(24)20-11-15-12-26-19(21-15)23-9-5-6-10-23/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,20,24)
• InChIKey: QAXFNDWBIQGHRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.648617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3071942
• LogD (pH = 7.4): 3.3075688
• Log P: 3.3075738
• Molar Refractivity: 102.1307 cm^3
• Polarizability: 38.850662 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: 1.31
• LOG S: -3.0
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5