4-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}-2-fluoro-6-methoxyphenol

• ChemBase ID: 689154
• Molecular Formular: C19H20FN3O3
• Molecular Mass: 357.3788032
• Monoisotopic Mass: 357.14886974
• SMILES: c1(nc2c(o1)cccc2)N1CCN(Cc2cc(c(c(c2)OC)O)F)CC1
• Canonical SMILES: COc1cc(CN2CCN(CC2)c2nc3c(o2)cccc3)cc(c1O)F
• InChI: InChI=1S/C19H20FN3O3/c1-25-17-11-13(10-14(20)18(17)24)12-22-6-8-23(9-7-22)19-21-15-4-2-3-5-16(15)26-19/h2-5,10-11,24H,6-9,12H2,1H3
• InChIKey: QDXCOWPWWHEKIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}-2-fluoro-6-methoxyphenol
• IUPAC Traditional name: 4-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}-2-fluoro-6-methoxyphenol
• Synonyms: 4-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}-2-fluoro-6-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.015666
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4145274
• LogD (pH = 7.4): 3.313408
• Log P: 3.3652172
• Molar Refractivity: 95.9482 cm^3
• Polarizability: 37.340923 Å^3
• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.78
• LOG S: -3.17
• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 4