2-(2-benzyl-1,3-thiazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 565914
• Molecular Formular: C20H18N2O2S
• Molecular Mass: 350.43412
• Monoisotopic Mass: 350.10889883
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H18N2O2S/c23-18-12-22(11-15-8-4-5-9-16(15)18)20(24)17-13-25-19(21-17)10-14-6-2-1-3-7-14/h1-9,13,18,23H,10-12H2
• InChIKey: IGWOUPJMTWIMGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-benzyl-1,3-thiazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.03396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1186502
• LogD (pH = 7.4): 3.1186512
• Log P: 3.1186514
• Molar Refractivity: 98.0585 cm^3
• Polarizability: 37.303516 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.54
• LOG S: -4.51
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3