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

• ChemBase ID: 361635
• Molecular Formular: C18H22N2O5S
• Molecular Mass: 378.44268
• Monoisotopic Mass: 378.12494281
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3occc3)CCc2cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1ccco1)O
• InChI: InChI=1S/C18H22N2O5S/c1-13(21)6-8-19-26(23,24)16-5-4-14-7-9-20(12-15(14)11-16)18(22)17-3-2-10-25-17/h2-5,10-11,13,19,21H,6-9,12H2,1H3
• InChIKey: CEQATNPYUAEIQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.115089
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.71197677
• LogD (pH = 7.4): 0.7112454
• Log P: 0.7119861
• Molar Refractivity: 97.874 cm^3
• Polarizability: 37.75064 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: 0.99
• LOG S: -2.81
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 5