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

• ChemBase ID: 461648
• Molecular Formular: C25H27N3OS
• Molecular Mass: 417.56638
• Monoisotopic Mass: 417.1874835
• SMILES: c1(nc2c(s1)cccc2)c1cc(CN(Cc2ccccc2)CCN(C)C)c(cc1)O
• Canonical SMILES: CN(CCN(Cc1cc(ccc1O)c1nc2c(s1)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C25H27N3OS/c1-27(2)14-15-28(17-19-8-4-3-5-9-19)18-21-16-20(12-13-23(21)29)25-26-22-10-6-7-11-24(22)30-25/h3-13,16,29H,14-15,17-18H2,1-2H3
• InChIKey: DSVNSFQYAABUED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.74116
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.146343
• LogD (pH = 7.4): 3.8314424
• Log P: 4.229718
• Molar Refractivity: 135.3856 cm^3
• Polarizability: 50.287773 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.43
• LOG S: -3.65
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 7