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

• ChemBase ID: 585541
• Molecular Formular: C18H23N3O5
• Molecular Mass: 361.39232
• Monoisotopic Mass: 361.16377085
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(CCCN(C)C)C
• Canonical SMILES: CN(CCCN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C18H23N3O5/c1-20(2)7-4-8-21(3)18(22)14-10-24-17(19-14)11-23-13-5-6-15-16(9-13)26-12-25-15/h5-6,9-10H,4,7-8,11-12H2,1-3H3
• InChIKey: YWHDGLDORILLDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.3829367
• LogD (pH = 7.4): -0.9514952
• Log P: 0.940786
• Molar Refractivity: 94.3214 cm^3
• Polarizability: 36.366158 Å^3
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.13
• LOG S: -3.03
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 8