2-(2-methoxybutanoyl)-N-[(5-methylfuran-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 790996
• Molecular Formular: C20H26N2O5S
• Molecular Mass: 406.49584
• Monoisotopic Mass: 406.15624294
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C(OC)CC)CCc2cc1)NCc1oc(cc1)C
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCc1ccc(o1)C)OC
• InChI: InChI=1S/C20H26N2O5S/c1-4-19(26-3)20(23)22-10-9-15-6-8-18(11-16(15)13-22)28(24,25)21-12-17-7-5-14(2)27-17/h5-8,11,19,21H,4,9-10,12-13H2,1-3H3
• InChIKey: JEEDOGAXQGWQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxybutanoyl)-N-[(5-methylfuran-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-(2-methoxybutanoyl)-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-(2-methoxybutanoyl)-N-[(5-methyl-2-furyl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.094378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9125687
• LogD (pH = 7.4): 1.9118016
• Log P: 1.9125785
• Molar Refractivity: 106.8606 cm^3
• Polarizability: 41.610264 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.54
• LOG S: -4.33
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 6