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

• ChemBase ID: 700536
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: C(=O)(c1occc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)CC1CCCC1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)CC2CCCC2)cc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C21H24N2O5/c1-27-21(26)16-9-15(13-22-19(24)11-14-5-2-3-6-14)10-17(12-16)23-20(25)18-7-4-8-28-18/h4,7-10,12,14H,2-3,5-6,11,13H2,1H3,(H,22,24)(H,23,25)
• InChIKey: IEPPRCADSIYENV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.447463
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9309995
• LogD (pH = 7.4): 2.9306345
• Log P: 2.9310043
• Molar Refractivity: 105.1012 cm^3
• Polarizability: 39.477253 Å^3
• Polar Surface Area: 97.64 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: 3.16
• LOG S: -5.25
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 7