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

• ChemBase ID: 461539
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(CC1N(CCC1)C)C
• Canonical SMILES: CN1CCCC1CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H23N3O5/c1-21-7-3-4-13(21)9-22(2)19(23)15-10-25-18(20-15)11-24-14-5-6-16-17(8-14)27-12-26-16/h5-6,8,10,13H,3-4,7,9,11-12H2,1-2H3
• InChIKey: LXJVUENLTNZXEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.268312
• LogD (pH = 7.4): 0.5056332
• Log P: 1.3463907
• Molar Refractivity: 96.6672 cm^3
• Polarizability: 37.482353 Å^3
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.06
• LOG S: -3.18
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 6