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

• ChemBase ID: 644204
• Molecular Formular: C25H21N3O4S
• Molecular Mass: 459.51694
• Monoisotopic Mass: 459.12527717
• SMILES: n1c(C(=O)NCc2cc(C(=O)OC)cc(NC(=O)Cc3cscc3)c2)ccc2c1cccc2
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccc3c(n2)cccc3)cc(c1)NC(=O)Cc1ccsc1
• InChI: InChI=1S/C25H21N3O4S/c1-32-25(31)19-10-17(11-20(13-19)27-23(29)12-16-8-9-33-15-16)14-26-24(30)22-7-6-18-4-2-3-5-21(18)28-22/h2-11,13,15H,12,14H2,1H3,(H,26,30)(H,27,29)
• InChIKey: NPXVKLSNOTYVAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.477713
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.171505
• LogD (pH = 7.4): 4.171509
• Log P: 4.1715093
• Molar Refractivity: 126.911 cm^3
• Polarizability: 48.754135 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: 4.45
• LOG S: -7.38
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 7