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

• ChemBase ID: 474621
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)NCc1nc(c(s1)C)C
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)NCc1sc(c(n1)C)C)C
• InChI: InChI=1S/C19H21N3O3S/c1-11-5-6-12(2)17(7-11)24-10-15-8-16(22-25-15)19(23)20-9-18-21-13(3)14(4)26-18/h5-8H,9-10H2,1-4H3,(H,20,23)
• InChIKey: RDWQUWJUXGNMRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.944288
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5446663
• LogD (pH = 7.4): 3.5452485
• Log P: 3.5452669
• Molar Refractivity: 100.9346 cm^3
• Polarizability: 37.572117 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: 3.59
• LOG S: -6.39
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6