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

• ChemBase ID: 834847
• Molecular Formular: C18H23N3O5
• Molecular Mass: 361.39232
• Monoisotopic Mass: 361.16377085
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC(CN(C)C)CC
• Canonical SMILES: CCC(NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2)CN(C)C
• InChI: InChI=1S/C18H23N3O5/c1-4-12(8-21(2)3)19-18(22)14-9-24-17(20-14)10-23-13-5-6-15-16(7-13)26-11-25-15/h5-7,9,12H,4,8,10-11H2,1-3H3,(H,19,22)
• InChIKey: XPRPVWGRJYRQEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.320993
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4329807
• LogD (pH = 7.4): 0.27071196
• Log P: 1.5962476
• Molar Refractivity: 93.5021 cm^3
• Polarizability: 36.36625 Å^3
• Polar Surface Area: 86.06 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: 0.87
• LOG S: -2.58
• Polar Surface Area: 86.06 Å^2
• Rotatable Bonds: 8