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

• ChemBase ID: 794377
• Molecular Formular: C19H17N3O2S
• Molecular Mass: 351.42218
• Monoisotopic Mass: 351.1041478
• SMILES: c1(nc2c(s1)cccc2)c1cc(CN(Cc2nocc2)C)c(cc1)O
• Canonical SMILES: CN(Cc1cc(ccc1O)c1nc2c(s1)cccc2)Cc1nocc1
• InChI: InChI=1S/C19H17N3O2S/c1-22(12-15-8-9-24-21-15)11-14-10-13(6-7-17(14)23)19-20-16-4-2-3-5-18(16)25-19/h2-10,23H,11-12H2,1H3
• InChIKey: KGSHTLMUJKULOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.099139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3154671
• LogD (pH = 7.4): 3.6192307
• Log P: 3.5468984
• Molar Refractivity: 108.2863 cm^3
• Polarizability: 39.12415 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.9
• LOG S: -3.61
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5