3-hydroxy-S-[2-(2-hydroxybenzoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]butane-1-sulfonamido

• ChemBase ID: 575745
• Molecular Formular: C20H24N2O5S
• Molecular Mass: 404.47996
• Monoisotopic Mass: 404.14059288
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3c(O)cccc3)CCc2cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1ccccc1O)O
• InChI: InChI=1S/C20H24N2O5S/c1-14(23)8-10-21-28(26,27)17-7-6-15-9-11-22(13-16(15)12-17)20(25)18-4-2-3-5-19(18)24/h2-7,12,14,21,23-24H,8-11,13H2,1H3
• InChIKey: WPOGNFOZFZCXHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-S-[2-(2-hydroxybenzoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]butane-1-sulfonamido
• IUPAC Traditional name: 3-hydroxy-S-[2-(2-hydroxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1-sulfonamido
• Synonyms: 2-(2-hydroxybenzoyl)-N-(3-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.167258
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9972485
• LogD (pH = 7.4): 1.930156
• Log P: 1.9981741
• Molar Refractivity: 107.464 cm^3
• Polarizability: 41.44882 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.02
• LOG S: -2.44
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 5