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

• ChemBase ID: 541227
• Molecular Formular: C18H19N3O4S
• Molecular Mass: 373.42616
• Monoisotopic Mass: 373.1096271
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NCc1nc(sc1)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C18H19N3O4S/c1-11-4-5-15(16(6-11)23-3)24-9-17-21-14(8-25-17)18(22)19-7-13-10-26-12(2)20-13/h4-6,8,10H,7,9H2,1-3H3,(H,19,22)
• InChIKey: PWODVSHKTKQMCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxy-4-methylphenoxymethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(2-methoxy-4-methylphenoxymethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(2-methoxy-4-methylphenoxy)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.02383
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9578309
• LogD (pH = 7.4): 1.9588032
• Log P: 1.9588249
• Molar Refractivity: 96.0172 cm^3
• Polarizability: 36.60361 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.37
• LOG S: -4.55
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6