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

• ChemBase ID: 378665
• Molecular Formular: C20H18N2OS2
• Molecular Mass: 366.49972
• Monoisotopic Mass: 366.08605521
• SMILES: c1(nc2c(s1)cccc2)c1cc(CN(Cc2cscc2)C)c(cc1)O
• Canonical SMILES: CN(Cc1cc(ccc1O)c1nc2c(s1)cccc2)Cc1cscc1
• InChI: InChI=1S/C20H18N2OS2/c1-22(11-14-8-9-24-13-14)12-16-10-15(6-7-18(16)23)20-21-17-4-2-3-5-19(17)25-20/h2-10,13,23H,11-12H2,1H3
• InChIKey: HOXIPONFZMNJSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5432982
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4271996
• LogD (pH = 7.4): 3.9844778
• Log P: 4.2098756
• Molar Refractivity: 114.4723 cm^3
• Polarizability: 41.8109 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.57
• LOG S: -4.63
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5