S-{2-[2-(furan-2-yl)-2-oxoacetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-3-hydroxybutane-1-sulfonamido

• ChemBase ID: 353726
• Molecular Formular: C19H22N2O6S
• Molecular Mass: 406.45278
• Monoisotopic Mass: 406.11985743
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C(=O)c3occc3)CCc2cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)C(=O)c1ccco1)O
• InChI: InChI=1S/C19H22N2O6S/c1-13(22)6-8-20-28(25,26)16-5-4-14-7-9-21(12-15(14)11-16)19(24)18(23)17-3-2-10-27-17/h2-5,10-11,13,20,22H,6-9,12H2,1H3
• InChIKey: VQRRNVAJIZGYKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-{2-[2-(furan-2-yl)-2-oxoacetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-3-hydroxybutane-1-sulfonamido
• IUPAC Traditional name: S-{2-[2-(furan-2-yl)-2-oxoacetyl]-3,4-dihydro-1H-isoquinolin-7-yl}-3-hydroxybutane-1-sulfonamido
• Synonyms: 2-[2-furyl(oxo)acetyl]-N-(3-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.115088
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.57163554
• LogD (pH = 7.4): 0.57090414
• Log P: 0.57164484
• Molar Refractivity: 102.8155 cm^3
• Polarizability: 39.88959 Å^3
• Polar Surface Area: 116.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.26
• LOG S: -3.25
• Polar Surface Area: 116.92 Å^2
• Rotatable Bonds: 6