3-hydroxy-S-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}butane-1-sulfonamido

• ChemBase ID: 736775
• Molecular Formular: C18H24N4O5S
• Molecular Mass: 408.47196
• Monoisotopic Mass: 408.14674089
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)Cc3nonc3C)CCc2cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)Cc1nonc1C)O
• InChI: InChI=1S/C18H24N4O5S/c1-12(23)5-7-19-28(25,26)16-4-3-14-6-8-22(11-15(14)9-16)18(24)10-17-13(2)20-27-21-17/h3-4,9,12,19,23H,5-8,10-11H2,1-2H3
• InChIKey: TZSRAQUGECYPQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-S-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}butane-1-sulfonamido
• IUPAC Traditional name: 3-hydroxy-S-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}butane-1-sulfonamido
• Synonyms: N-(3-hydroxybutyl)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.115105
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.26203874
• LogD (pH = 7.4): -0.26277006
• Log P: -0.26202938
• Molar Refractivity: 104.1246 cm^3
• Polarizability: 39.866165 Å^3
• Polar Surface Area: 125.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.02
• LOG S: -3.5
• Polar Surface Area: 125.63 Å^2
• Rotatable Bonds: 6