N-(oxolan-3-yl)-2-propanoyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 517230
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CC)CC2)cc1)NC1CCOC1
• Canonical SMILES: CCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC1CCOC1
• InChI: InChI=1S/C16H22N2O4S/c1-2-16(19)18-7-5-12-9-15(4-3-13(12)10-18)23(20,21)17-14-6-8-22-11-14/h3-4,9,14,17H,2,5-8,10-11H2,1H3
• InChIKey: RCOZCTBOGSKQIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.111535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.612885
• LogD (pH = 7.4): 0.6121477
• Log P: 0.6128945
• Molar Refractivity: 87.4731 cm^3
• Polarizability: 34.499283 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: 0.67
• LOG S: -2.24
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3