2-(5-methoxyfuran-2-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 391455
• Molecular Formular: C20H19N3O5S
• Molecular Mass: 413.44696
• Monoisotopic Mass: 413.10454172
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2CN(C(=O)c3oc(cc3)OC)CCc2cc1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C20H19N3O5S/c1-27-19-7-6-18(28-19)20(24)23-10-8-14-4-5-17(11-15(14)13-23)29(25,26)22-16-3-2-9-21-12-16/h2-7,9,11-12,22H,8,10,13H2,1H3
• InChIKey: YSIPPPMAAOSUTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methoxyfuran-2-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-(5-methoxyfuran-2-carbonyl)-N-(pyridin-3-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-(5-methoxy-2-furoyl)-N-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.161395
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.286547
• LogD (pH = 7.4): 0.93896925
• Log P: 1.2974591
• Molar Refractivity: 105.6347 cm^3
• Polarizability: 40.973667 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.83
• LOG S: -4.63
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 4