2-(2-butoxyacetyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 438426
• Molecular Formular: C20H25N3O4S
• Molecular Mass: 403.4952
• Monoisotopic Mass: 403.1565773
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2c(CN(C(=O)COCCCC)CC2)cc1
• Canonical SMILES: CCCCOCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C20H25N3O4S/c1-2-3-11-27-15-20(24)23-10-8-16-12-19(7-6-17(16)14-23)28(25,26)22-18-5-4-9-21-13-18/h4-7,9,12-13,22H,2-3,8,10-11,14-15H2,1H3
• InChIKey: KAPDMBIYQLJRNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-butoxyacetyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-(2-butoxyacetyl)-N-(pyridin-3-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: 2-(butoxyacetyl)-N-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1686697
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5904226
• LogD (pH = 7.4): 1.2461146
• Log P: 1.6011958
• Molar Refractivity: 107.1838 cm^3
• Polarizability: 42.05306 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -4.63
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 7