2-(oxolane-2-carbonyl)-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 509869
• Molecular Formular: C19H22N2O4S2
• Molecular Mass: 406.51898
• Monoisotopic Mass: 406.10209919
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)C3OCCC3)CC2)cc1)NCc1sccc1
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1cccs1)C1CCCO1
• InChI: InChI=1S/C19H22N2O4S2/c22-19(18-4-1-9-25-18)21-8-7-14-11-17(6-5-15(14)13-21)27(23,24)20-12-16-3-2-10-26-16/h2-3,5-6,10-11,18,20H,1,4,7-9,12-13H2
• InChIKey: BFZCKUCDOOTOGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolane-2-carbonyl)-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-(oxolane-2-carbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: 2-(tetrahydrofuran-2-ylcarbonyl)-N-(2-thienylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.112274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0921097
• LogD (pH = 7.4): 2.0913734
• Log P: 2.092119
• Molar Refractivity: 104.4783 cm^3
• Polarizability: 40.914837 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -3.5
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4