2-[4-(furan-3-ylmethyl)morpholin-3-yl]-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide

• ChemBase ID: 425600
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: N1(C(CC(=O)NCCNc2cnccc2)COCC1)Cc1cocc1
• Canonical SMILES: O=C(CC1COCCN1Cc1cocc1)NCCNc1cccnc1
• InChI: InChI=1S/C18H24N4O3/c23-18(21-6-5-20-16-2-1-4-19-11-16)10-17-14-25-9-7-22(17)12-15-3-8-24-13-15/h1-4,8,11,13,17,20H,5-7,9-10,12,14H2,(H,21,23)
• InChIKey: PKIMMIKVVWDTDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(furan-3-ylmethyl)morpholin-3-yl]-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC Traditional name: 2-[4-(furan-3-ylmethyl)morpholin-3-yl]-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• Synonyms: 2-[4-(3-furylmethyl)-3-morpholinyl]-N-[2-(3-pyridinylamino)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179194
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.353425
• LogD (pH = 7.4): 0.010849317
• Log P: 0.08471079
• Molar Refractivity: 95.4876 cm^3
• Polarizability: 36.31648 Å^3
• Polar Surface Area: 79.63 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: -1.27
• LOG S: -1.94
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 8