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

• ChemBase ID: 556922
• Molecular Formular: C20H26N2O5S
• Molecular Mass: 406.49584
• Monoisotopic Mass: 406.15624294
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C(C(C)C)O)CCc2cc1)NCc1oc(cc1)C
• Canonical SMILES: CC(C(C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCc1ccc(o1)C)O)C
• InChI: InChI=1S/C20H26N2O5S/c1-13(2)19(23)20(24)22-9-8-15-5-7-18(10-16(15)12-22)28(25,26)21-11-17-6-4-14(3)27-17/h4-7,10,13,19,21,23H,8-9,11-12H2,1-3H3
• InChIKey: VFIAPOOEOXQKDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.093767
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6344149
• LogD (pH = 7.4): 1.6336467
• Log P: 1.6344248
• Molar Refractivity: 106.581 cm^3
• Polarizability: 41.54007 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.25
• LOG S: -4.08
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 5