2-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 596235
• Molecular Formular: C20H20N2O2S
• Molecular Mass: 352.45
• Monoisotopic Mass: 352.12454889
• SMILES: c1(ncc(s1)CN1Cc2c(C(C1)O)cccc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CN1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C20H20N2O2S/c1-24-16-7-4-6-14(9-16)20-21-10-17(25-20)12-22-11-15-5-2-3-8-18(15)19(23)13-22/h2-10,19,23H,11-13H2,1H3
• InChIKey: FKTKLAKAESMLSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.053728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5050619
• LogD (pH = 7.4): 3.1076932
• Log P: 3.4183393
• Molar Refractivity: 110.2877 cm^3
• Polarizability: 39.26666 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.48
• LOG S: -3.0
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4