2-{[2-(furan-2-yl)azepan-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 520744
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: S(=O)(=O)(N1C(c2occc2)CCCCC1)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=S(=O)(N1CCCCCC1c1ccco1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H24N2O3S/c22-25(23,20-13-11-16-7-3-4-8-17(16)15-20)21-12-5-1-2-9-18(21)19-10-6-14-24-19/h3-4,6-8,10,14,18H,1-2,5,9,11-13,15H2
• InChIKey: OFYLFXOASMWAOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(furan-2-yl)azepan-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[2-(furan-2-yl)azepan-1-ylsulfonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[2-(2-furyl)-1-azepanyl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8071835
• LogD (pH = 7.4): 2.8071835
• Log P: 2.8071835
• Molar Refractivity: 97.7673 cm^3
• Polarizability: 38.658913 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.51
• LOG S: -3.97
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 1