methyl 3-[(quinolin-6-ylformamido)methyl]-5-[2-(thiophen-3-yl)acetamido]benzoate

• ChemBase ID: 463942
• Molecular Formular: C25H21N3O4S
• Molecular Mass: 459.51694
• Monoisotopic Mass: 459.12527717
• SMILES: C(=O)(c1cc2c(nccc2)cc1)NCc1cc(C(=O)OC)cc(NC(=O)Cc2cscc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccc3c(c2)cccn3)cc(c1)NC(=O)Cc1ccsc1
• InChI: InChI=1S/C25H21N3O4S/c1-32-25(31)20-9-17(10-21(13-20)28-23(29)11-16-6-8-33-15-16)14-27-24(30)19-4-5-22-18(12-19)3-2-7-26-22/h2-10,12-13,15H,11,14H2,1H3,(H,27,30)(H,28,29)
• InChIKey: VHVBRYJWESOFCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(quinolin-6-ylformamido)methyl]-5-[2-(thiophen-3-yl)acetamido]benzoate
• IUPAC Traditional name: methyl 3-[(quinolin-6-ylformamido)methyl]-5-[2-(thiophen-3-yl)acetamido]benzoate
• Synonyms: methyl 3-{[(6-quinolinylcarbonyl)amino]methyl}-5-[(3-thienylacetyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.480299
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7722154
• LogD (pH = 7.4): 3.7854867
• Log P: 3.785659
• Molar Refractivity: 127.283 cm^3
• Polarizability: 48.74675 Å^3
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.91
• LOG S: -7.32
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 7