N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 545412
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: c1(nc(sc1C)C)C(NC(=O)c1nc(oc1)COc1ccccc1)C
• Canonical SMILES: Cc1sc(c(n1)C(NC(=O)c1coc(n1)COc1ccccc1)C)C
• InChI: InChI=1S/C18H19N3O3S/c1-11(17-12(2)25-13(3)20-17)19-18(22)15-9-24-16(21-15)10-23-14-7-5-4-6-8-14/h4-9,11H,10H2,1-3H3,(H,19,22)
• InChIKey: XDOBZAQCVDBPGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• Synonyms: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.167699
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8143837
• LogD (pH = 7.4): 2.8176513
• Log P: 2.8176997
• Molar Refractivity: 94.063 cm^3
• Polarizability: 35.88344 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.89
• LOG S: -4.97
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6