4-(1,3-benzothiazol-2-yl)-2-({[2-(4-fluorophenyl)ethyl]amino}methyl)phenol

• ChemBase ID: 317788
• Molecular Formular: C22H19FN2OS
• Molecular Mass: 378.4624632
• Monoisotopic Mass: 378.12021246
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(cc1)O)CNCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCNCc1cc(ccc1O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H19FN2OS/c23-18-8-5-15(6-9-18)11-12-24-14-17-13-16(7-10-20(17)26)22-25-19-3-1-2-4-21(19)27-22/h1-10,13,24,26H,11-12,14H2
• InChIKey: FGMPHSLKNIEWGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzothiazol-2-yl)-2-({[2-(4-fluorophenyl)ethyl]amino}methyl)phenol
• IUPAC Traditional name: 4-(1,3-benzothiazol-2-yl)-2-({[2-(4-fluorophenyl)ethyl]amino}methyl)phenol
• Synonyms: 4-(1,3-benzothiazol-2-yl)-2-({[2-(4-fluorophenyl)ethyl]amino}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.393153
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7450464
• LogD (pH = 7.4): 4.1554856
• Log P: 4.433366
• Molar Refractivity: 117.0432 cm^3
• Polarizability: 42.728752 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.32
• LOG S: -5.59
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 6