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

• ChemBase ID: 451756
• Molecular Formular: C12H15N3O2S
• Molecular Mass: 265.3314
• Monoisotopic Mass: 265.08849774
• SMILES: c1(C(=O)NCCCc2c(ncs2)C)c(onc1)C
• Canonical SMILES: Cc1ncsc1CCCNC(=O)c1cnoc1C
• InChI: InChI=1S/C12H15N3O2S/c1-8-11(18-7-14-8)4-3-5-13-12(16)10-6-15-17-9(10)2/h6-7H,3-5H2,1-2H3,(H,13,16)
• InChIKey: PTZOPPDDVRPRPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.65
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.07

JChem

• Molar Refractivity: 70.3314 cm^3
• Polarizability: 25.65838 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.248394
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99163747
• LogD (pH = 7.4): 0.99196947
• Log P: 0.99197423