N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 360833
• Molecular Formular: C16H14N4O5S
• Molecular Mass: 374.37116
• Monoisotopic Mass: 374.06849057
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CNC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H14N4O5S/c17-16-19-9(7-26-16)4-18-15(21)11-5-23-14(20-11)6-22-10-1-2-12-13(3-10)25-8-24-12/h1-3,5,7H,4,6,8H2,(H2,17,19)(H,18,21)
• InChIKey: DXCUSXKQVCVSCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.025978
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.9274346
• LogD (pH = 7.4): 0.95815134
• Log P: 0.9585675
• Molar Refractivity: 90.0127 cm^3
• Polarizability: 34.283466 Å^3
• Polar Surface Area: 121.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.17
• LOG S: -3.38
• Polar Surface Area: 121.73 Å^2
• Rotatable Bonds: 6