methyl 3-[(3,3-dimethylbutanamido)methyl]-5-(quinoline-8-sulfonamido)benzoate

• ChemBase ID: 682590
• Molecular Formular: C24H27N3O5S
• Molecular Mass: 469.55328
• Monoisotopic Mass: 469.16714198
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)CC(C)(C)C
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)CC(C)(C)C)NS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C24H27N3O5S/c1-24(2,3)14-21(28)26-15-16-11-18(23(29)32-4)13-19(12-16)27-33(30,31)20-9-5-7-17-8-6-10-25-22(17)20/h5-13,27H,14-15H2,1-4H3,(H,26,28)
• InChIKey: LQCLIALULSAUDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3,3-dimethylbutanamido)methyl]-5-(quinoline-8-sulfonamido)benzoate
• IUPAC Traditional name: methyl 3-[(3,3-dimethylbutanamido)methyl]-5-(quinoline-8-sulfonamido)benzoate
• Synonyms: methyl 3-{[(3,3-dimethylbutanoyl)amino]methyl}-5-[(8-quinolinylsulfonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.882693
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2832408
• LogD (pH = 7.4): 2.8046782
• Log P: 3.2988286
• Molar Refractivity: 125.0056 cm^3
• Polarizability: 50.32538 Å^3
• Polar Surface Area: 114.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.01
• LOG S: -5.23
• Polar Surface Area: 114.46 Å^2
• Rotatable Bonds: 7