methyl 3-[(furan-2-ylformamido)methyl]-5-(quinoline-8-sulfonamido)benzoate

• ChemBase ID: 320430
• Molecular Formular: C23H19N3O6S
• Molecular Mass: 465.47846
• Monoisotopic Mass: 465.09945634
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1occc1
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1ccco1)NS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C23H19N3O6S/c1-31-23(28)17-11-15(14-25-22(27)19-7-4-10-32-19)12-18(13-17)26-33(29,30)20-8-2-5-16-6-3-9-24-21(16)20/h2-13,26H,14H2,1H3,(H,25,27)
• InChIKey: LCIBJRFOMKWEAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(furan-2-ylformamido)methyl]-5-(quinoline-8-sulfonamido)benzoate
• IUPAC Traditional name: methyl 3-[(furan-2-ylformamido)methyl]-5-(quinoline-8-sulfonamido)benzoate
• Synonyms: methyl 3-[(2-furoylamino)methyl]-5-[(8-quinolinylsulfonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.8826895
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.465491
• LogD (pH = 7.4): 1.9869267
• Log P: 2.4810789
• Molar Refractivity: 119.8154 cm^3
• Polarizability: 47.39652 Å^3
• Polar Surface Area: 127.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.21
• LOG S: -4.81
• Polar Surface Area: 127.6 Å^2
• Rotatable Bonds: 6