4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-3-(propan-2-yl)piperazin-2-one

• ChemBase ID: 703271
• Molecular Formular: C19H21N3O6
• Molecular Mass: 387.38654
• Monoisotopic Mass: 387.14303541
• SMILES: c1(C(=O)N2C(C(=O)NCC2)C(C)C)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CC(C1C(=O)NCCN1C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H21N3O6/c1-11(2)17-18(23)20-5-6-22(17)19(24)13-8-26-16(21-13)9-25-12-3-4-14-15(7-12)28-10-27-14/h3-4,7-8,11,17H,5-6,9-10H2,1-2H3,(H,20,23)
• InChIKey: DTCVIGBMHOPKKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-3-(propan-2-yl)piperazin-2-one
• IUPAC Traditional name: 4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-3-isopropylpiperazin-2-one
• Synonyms: 4-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-3-isopropylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.096983
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.041633
• LogD (pH = 7.4): 1.0416322
• Log P: 1.041633
• Molar Refractivity: 95.7609 cm^3
• Polarizability: 37.241306 Å^3
• Polar Surface Area: 103.13 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 1
• Log P: -1.25
• LOG S: -2.27
• Polar Surface Area: 103.13 Å^2