methyl 3-(furan-3-amido)-5-[(pyridin-2-ylformamido)methyl]benzoate

• ChemBase ID: 852345
• Molecular Formular: C20H17N3O5
• Molecular Mass: 379.36608
• Monoisotopic Mass: 379.11682066
• SMILES: c1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)c2ncccc2)cocc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccccn2)cc(c1)NC(=O)c1ccoc1
• InChI: InChI=1S/C20H17N3O5/c1-27-20(26)15-8-13(11-22-19(25)17-4-2-3-6-21-17)9-16(10-15)23-18(24)14-5-7-28-12-14/h2-10,12H,11H2,1H3,(H,22,25)(H,23,24)
• InChIKey: HNHHWEDMXFPEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(furan-3-amido)-5-[(pyridin-2-ylformamido)methyl]benzoate
• IUPAC Traditional name: methyl 3-(furan-3-amido)-5-[(pyridin-2-ylformamido)methyl]benzoate
• Synonyms: methyl 3-(3-furoylamino)-5-{[(2-pyridinylcarbonyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.038766
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1758022
• LogD (pH = 7.4): 2.1757255
• Log P: 2.1758206
• Molar Refractivity: 102.189 cm^3
• Polarizability: 37.661785 Å^3
• Polar Surface Area: 110.53 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: 2.54
• LOG S: -4.99
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 6