4-(1,3-benzothiazol-2-yl)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]phenol

• ChemBase ID: 628346
• Molecular Formular: C25H24N2O3S
• Molecular Mass: 432.53466
• Monoisotopic Mass: 432.15076364
• SMILES: c1(nc2c(s1)cccc2)c1cc(CN2Cc3c(cc(c(c3)OC)OC)CC2)c(cc1)O
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1cc(ccc1O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H24N2O3S/c1-29-22-12-16-9-10-27(14-18(16)13-23(22)30-2)15-19-11-17(7-8-21(19)28)25-26-20-5-3-4-6-24(20)31-25/h3-8,11-13,28H,9-10,14-15H2,1-2H3
• InChIKey: ZAARZCNXLVXRNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzothiazol-2-yl)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]phenol
• IUPAC Traditional name: 4-(1,3-benzothiazol-2-yl)-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenol
• Synonyms: 4-(1,3-benzothiazol-2-yl)-2-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.404001
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.903991
• LogD (pH = 7.4): 4.463159
• Log P: 4.5795326
• Molar Refractivity: 133.6025 cm^3
• Polarizability: 49.227615 Å^3
• Polar Surface Area: 54.82 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: 4.87
• LOG S: -5.2
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 3