N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

• ChemBase ID: 552863
• Molecular Formular: C25H31ClN4O4S
• Molecular Mass: 519.05604
• Monoisotopic Mass: 518.17545417
• SMILES: S(=O)(=O)(c1c(onc1C)C)NCCCOc1ccc(CN2CCN(c3c(Cl)cccc3)CC2)cc1
• Canonical SMILES: Clc1ccccc1N1CCN(CC1)Cc1ccc(cc1)OCCCNS(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C25H31ClN4O4S/c1-19-25(20(2)34-28-19)35(31,32)27-12-5-17-33-22-10-8-21(9-11-22)18-29-13-15-30(16-14-29)24-7-4-3-6-23(24)26/h3-4,6-11,27H,5,12-18H2,1-2H3
• InChIKey: AWHGSNGMJYYWME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• IUPAC Traditional name: N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• Synonyms: N-[3-(4-{[4-(2-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]-3,5-dimethyl-4-isoxazolesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.376688
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0035906
• LogD (pH = 7.4): 3.3092399
• Log P: 3.311529
• Molar Refractivity: 139.6095 cm^3
• Polarizability: 53.559704 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.71
• LOG S: -4.93
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 9