ethyl 2-(4-{2-[4-(furan-2-amido)-1H-pyrazol-1-yl]acetyl}morpholin-3-yl)acetate

• ChemBase ID: 658692
• Molecular Formular: C18H22N4O6
• Molecular Mass: 390.39048
• Monoisotopic Mass: 390.15393444
• SMILES: C(=O)(N1C(CC(=O)OCC)COCC1)Cn1ncc(c1)NC(=O)c1occc1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)Cn1ncc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C18H22N4O6/c1-2-27-17(24)8-14-12-26-7-5-22(14)16(23)11-21-10-13(9-19-21)20-18(25)15-4-3-6-28-15/h3-4,6,9-10,14H,2,5,7-8,11-12H2,1H3,(H,20,25)
• InChIKey: FNEZKNDTEQMXFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-{2-[4-(furan-2-amido)-1H-pyrazol-1-yl]acetyl}morpholin-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-{2-[4-(furan-2-amido)pyrazol-1-yl]acetyl}morpholin-3-yl)acetate
• Synonyms: ethyl (4-{[4-(2-furoylamino)-1H-pyrazol-1-yl]acetyl}-3-morpholinyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.020578
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.26942217
• LogD (pH = 7.4): -0.2694153
• Log P: -0.2694052
• Molar Refractivity: 109.6324 cm^3
• Polarizability: 37.153454 Å^3
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.17
• LOG S: -3.26
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 6