methyl 2-{4-[2-amino-3-cyano-6-(furan-2-yl)pyridin-4-yl]-2-methoxyphenoxy}acetate

• ChemBase ID: 603082
• Molecular Formular: C20H17N3O5
• Molecular Mass: 379.36608
• Monoisotopic Mass: 379.11682066
• SMILES: c1(c(cc(nc1N)c1occc1)c1cc(c(OCC(=O)OC)cc1)OC)C#N
• Canonical SMILES: COC(=O)COc1ccc(cc1OC)c1cc(nc(c1C#N)N)c1ccco1
• InChI: InChI=1S/C20H17N3O5/c1-25-18-8-12(5-6-17(18)28-11-19(24)26-2)13-9-15(16-4-3-7-27-16)23-20(22)14(13)10-21/h3-9H,11H2,1-2H3,(H2,22,23)
• InChIKey: KDIBTWUZKKPZKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-[2-amino-3-cyano-6-(furan-2-yl)pyridin-4-yl]-2-methoxyphenoxy}acetate
• IUPAC Traditional name: methyl 2-{4-[2-amino-3-cyano-6-(furan-2-yl)pyridin-4-yl]-2-methoxyphenoxy}acetate
• Synonyms: methyl {4-[2-amino-3-cyano-6-(2-furyl)pyridin-4-yl]-2-methoxyphenoxy}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.96928
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.426265
• LogD (pH = 7.4): 2.4262834
• Log P: 2.4262836
• Molar Refractivity: 100.708 cm^3
• Polarizability: 40.657627 Å^3
• Polar Surface Area: 120.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.7
• LOG S: -4.54
• Polar Surface Area: 120.6 Å^2
• Rotatable Bonds: 7