N-benzyl-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-sulfonamide

• ChemBase ID: 600028
• Molecular Formular: C19H24N2O4S
• Molecular Mass: 376.46986
• Monoisotopic Mass: 376.14567826
• SMILES: S(=O)(=O)(N1C(c2c(cc(c(c2)OC)OC)CC1)C)NCc1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C19H24N2O4S/c1-14-17-12-19(25-3)18(24-2)11-16(17)9-10-21(14)26(22,23)20-13-15-7-5-4-6-8-15/h4-8,11-12,14,20H,9-10,13H2,1-3H3
• InChIKey: BKYJNVSSYDEMLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-sulfonamide
• IUPAC Traditional name: N-benzyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
• Synonyms: N-benzyl-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.725921
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2697892
• LogD (pH = 7.4): 2.26961
• Log P: 2.2697916
• Molar Refractivity: 101.4117 cm^3
• Polarizability: 40.26973 Å^3
• Polar Surface Area: 67.87 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: 2.49
• LOG S: -4.07
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4