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

• ChemBase ID: 572748
• Molecular Formular: C16H17N3O2S2
• Molecular Mass: 347.45508
• Monoisotopic Mass: 347.0762188
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2sccc2)C)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C16H17N3O2S2/c1-3-5-13-12(8-17-21-13)16(20)19(2)9-11-10-23-15(18-11)14-6-4-7-22-14/h4,6-8,10H,3,5,9H2,1-2H3
• InChIKey: KUKYOFRQQRKDMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0690656
• LogD (pH = 7.4): 3.0690918
• Log P: 3.069092
• Molar Refractivity: 101.9368 cm^3
• Polarizability: 34.653748 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.22
• LOG S: -3.63
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 6