2-(4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-1-methylpiperazin-2-yl)ethan-1-ol

• ChemBase ID: 381721
• Molecular Formular: C19H23N3O6
• Molecular Mass: 389.40242
• Monoisotopic Mass: 389.15868547
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)C(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O6/c1-21-5-6-22(9-13(21)4-7-23)19(24)15-10-26-18(20-15)11-25-14-2-3-16-17(8-14)28-12-27-16/h2-3,8,10,13,23H,4-7,9,11-12H2,1H3
• InChIKey: CNJMTTWKDBXLCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-1-methylpiperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-1-methylpiperazin-2-yl)ethanol
• Synonyms: 2-[4-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1-methylpiperazin-2-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921756
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0509727
• LogD (pH = 7.4): 0.065876804
• Log P: 0.1389261
• Molar Refractivity: 98.3149 cm^3
• Polarizability: 38.148018 Å^3
• Polar Surface Area: 97.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -1.1
• LOG S: -2.41
• Polar Surface Area: 97.5 Å^2
• Rotatable Bonds: 6