N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 373343
• Molecular Formular: C13H17N3O2S
• Molecular Mass: 279.35798
• Monoisotopic Mass: 279.1041478
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: Cc1csc(n1)CN(C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C13H17N3O2S/c1-8(2)11-5-10(15-18-11)13(17)16(4)6-12-14-9(3)7-19-12/h5,7-8H,6H2,1-4H3
• InChIKey: LIZXIAYAAZZZSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-isopropyl-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 1.6963466
• LogD (pH = 7.4): 1.6964912
• Log P: 1.696493
• Molar Refractivity: 73.8846 cm^3
• Polarizability: 27.48765 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.56
• LOG S: -2.7
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4