2-[4-(1-benzofuran-5-ylmethyl)morpholin-3-yl]-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase ID: 321125
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(C(CC(=O)NCCc2ncccc2)COCC1)Cc1cc2c(occ2)cc1
• Canonical SMILES: O=C(CC1COCCN1Cc1ccc2c(c1)cco2)NCCc1ccccn1
• InChI: InChI=1S/C22H25N3O3/c26-22(24-9-6-19-3-1-2-8-23-19)14-20-16-27-12-10-25(20)15-17-4-5-21-18(13-17)7-11-28-21/h1-5,7-8,11,13,20H,6,9-10,12,14-16H2,(H,24,26)
• InChIKey: IPCSCUQFOFFFFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-benzofuran-5-ylmethyl)morpholin-3-yl]-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[4-(1-benzofuran-5-ylmethyl)morpholin-3-yl]-N-[2-(pyridin-2-yl)ethyl]acetamide
• Synonyms: 2-[4-(1-benzofuran-5-ylmethyl)-3-morpholinyl]-N-[2-(2-pyridinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.361805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39671084
• LogD (pH = 7.4): 1.74762
• Log P: 1.8720474
• Molar Refractivity: 106.3223 cm^3
• Polarizability: 42.67073 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.29
• LOG S: -1.77
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7