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

• ChemBase ID: 628887
• Molecular Formular: C19H20N4O5
• Molecular Mass: 384.3859
• Monoisotopic Mass: 384.14336976
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2)Cn1cncc1
• InChI: InChI=1S/C19H20N4O5/c1-2-13(8-23-6-5-20-11-23)21-19(24)15-9-26-18(22-15)10-25-14-3-4-16-17(7-14)28-12-27-16/h3-7,9,11,13H,2,8,10,12H2,1H3,(H,21,24)
• InChIKey: XDPLZQIVOAZVPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.317039
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9530653
• LogD (pH = 7.4): 1.4174296
• Log P: 1.48453
• Molar Refractivity: 97.4235 cm^3
• Polarizability: 37.601 Å^3
• Polar Surface Area: 100.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.68
• LOG S: -2.58
• Polar Surface Area: 100.64 Å^2
• Rotatable Bonds: 8