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

• ChemBase ID: 635487
• Molecular Formular: C18H17N3O5S
• Molecular Mass: 387.40968
• Monoisotopic Mass: 387.08889166
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)CNC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N3O5S/c1-2-17-20-11(9-27-17)6-19-18(22)13-7-24-16(21-13)8-23-12-3-4-14-15(5-12)26-10-25-14/h3-5,7,9H,2,6,8,10H2,1H3,(H,19,22)
• InChIKey: IHIATVDDUXTMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.02306
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9260714
• LogD (pH = 7.4): 1.9268252
• Log P: 1.926844
• Molar Refractivity: 94.9066 cm^3
• Polarizability: 36.689262 Å^3
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.42
• LOG S: -3.24
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 7