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

• ChemBase ID: 841102
• Molecular Formular: C18H22N2O5S
• Molecular Mass: 378.44268
• Monoisotopic Mass: 378.12494281
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3cocc3)CCc2cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1cocc1)O
• InChI: InChI=1S/C18H22N2O5S/c1-13(21)4-7-19-26(23,24)17-3-2-14-5-8-20(11-16(14)10-17)18(22)15-6-9-25-12-15/h2-3,6,9-10,12-13,19,21H,4-5,7-8,11H2,1H3
• InChIKey: AMEVFXDLBVSQAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.115091
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7919756
• LogD (pH = 7.4): 0.79124427
• Log P: 0.791985
• Molar Refractivity: 97.9965 cm^3
• Polarizability: 37.74733 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.82
• LOG S: -2.66
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 5