N-({3-[(dimethylamino)methyl]-4-methoxyphenyl}methyl)-6-methoxy-1,3-benzothiazol-2-amine

• ChemBase ID: 833552
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: c1(nc2c(s1)cc(cc2)OC)NCc1cc(c(cc1)OC)CN(C)C
• Canonical SMILES: COc1ccc2c(c1)sc(n2)NCc1ccc(c(c1)CN(C)C)OC
• InChI: InChI=1S/C19H23N3O2S/c1-22(2)12-14-9-13(5-8-17(14)24-4)11-20-19-21-16-7-6-15(23-3)10-18(16)25-19/h5-10H,11-12H2,1-4H3,(H,20,21)
• InChIKey: FFECKDVHZPGSHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(dimethylamino)methyl]-4-methoxyphenyl}methyl)-6-methoxy-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-({3-[(dimethylamino)methyl]-4-methoxyphenyl}methyl)-6-methoxy-1,3-benzothiazol-2-amine
• Synonyms: N-{3-[(dimethylamino)methyl]-4-methoxybenzyl}-6-methoxy-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.588352
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1125444
• LogD (pH = 7.4): 2.885406
• Log P: 3.6210272
• Molar Refractivity: 102.8775 cm^3
• Polarizability: 40.261242 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.13
• LOG S: -4.33
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 7