2-[4-(furan-3-carbonyl)morpholin-3-yl]-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase ID: 574988
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: C(=O)(N1C(CC(=O)NCCn2ncc(c2)C)COCC1)c1cocc1
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1cocc1)NCCn1ncc(c1)C
• InChI: InChI=1S/C17H22N4O4/c1-13-9-19-20(10-13)4-3-18-16(22)8-15-12-25-7-5-21(15)17(23)14-2-6-24-11-14/h2,6,9-11,15H,3-5,7-8,12H2,1H3,(H,18,22)
• InChIKey: WBXWWOYYFJKHBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(furan-3-carbonyl)morpholin-3-yl]-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[4-(furan-3-carbonyl)morpholin-3-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]acetamide
• Synonyms: 2-[4-(3-furoyl)-3-morpholinyl]-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.909896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12736118
• LogD (pH = 7.4): 0.12748066
• Log P: 0.12748219
• Molar Refractivity: 101.7244 cm^3
• Polarizability: 34.19923 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.66
• LOG S: -2.47
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 6