3-(4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine

• ChemBase ID: 515364
• Molecular Formular: C22H24ClN5O3
• Molecular Mass: 441.91066
• Monoisotopic Mass: 441.15676733
• SMILES: c1(nc(c(o1)C)CN1CCN(c2nc(cnc2C)C)CC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1nc(oc1C)c1cc2OCOc2cc1Cl)C
• InChI: InChI=1S/C22H24ClN5O3/c1-13-10-24-14(2)21(25-13)28-6-4-27(5-7-28)11-18-15(3)31-22(26-18)16-8-19-20(9-17(16)23)30-12-29-19/h8-10H,4-7,11-12H2,1-3H3
• InChIKey: KAJKDYWWLUTQGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine
• IUPAC Traditional name: 3-(4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine
• Synonyms: 3-(4-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)-2,5-dimethylpyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.5937693
• LogD (pH = 7.4): 2.507766
• Log P: 2.5497084
• Molar Refractivity: 127.3422 cm^3
• Polarizability: 45.20713 Å^3
• Polar Surface Area: 76.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.72
• LOG S: -3.84
• Polar Surface Area: 76.75 Å^2
• Rotatable Bonds: 4