methyl 3-{[(2-methylphenyl)formamido]methyl}-5-(quinoline-8-sulfonamido)benzoate

• ChemBase ID: 857056
• Molecular Formular: C26H23N3O5S
• Molecular Mass: 489.54292
• Monoisotopic Mass: 489.13584185
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1c(C)cccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccccc2C)cc(c1)NS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C26H23N3O5S/c1-17-7-3-4-10-22(17)25(30)28-16-18-13-20(26(31)34-2)15-21(14-18)29-35(32,33)23-11-5-8-19-9-6-12-27-24(19)23/h3-15,29H,16H2,1-2H3,(H,28,30)
• InChIKey: SQEHVBISDWUMFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(2-methylphenyl)formamido]methyl}-5-(quinoline-8-sulfonamido)benzoate
• IUPAC Traditional name: methyl 3-{[(2-methylphenyl)formamido]methyl}-5-(quinoline-8-sulfonamido)benzoate
• Synonyms: methyl 3-{[(2-methylbenzoyl)amino]methyl}-5-[(8-quinolinylsulfonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.88269
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9186656
• LogD (pH = 7.4): 3.4401016
• Log P: 3.9342537
• Molar Refractivity: 132.4657 cm^3
• Polarizability: 52.257008 Å^3
• Polar Surface Area: 114.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.13
• LOG S: -5.97
• Polar Surface Area: 114.46 Å^2
• Rotatable Bonds: 6