2-acetyl-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 728751
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)C)CC2)cc1)NCC1OCCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C16H22N2O4S/c1-12(19)18-7-6-13-9-16(5-4-14(13)11-18)23(20,21)17-10-15-3-2-8-22-15/h4-5,9,15,17H,2-3,6-8,10-11H2,1H3
• InChIKey: UAIYMMHATWFGTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-acetyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: 2-acetyl-N-(tetrahydrofuran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.121232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42971206
• LogD (pH = 7.4): 0.428991
• Log P: 0.4297213
• Molar Refractivity: 87.4908 cm^3
• Polarizability: 34.49931 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.38
• LOG S: -1.99
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3