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

• ChemBase ID: 445065
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c1(oc2c(c1)cccc2)CN1C(CC(=O)Nc2cc3c([nH]nc3)cc2)COCC1
• Canonical SMILES: O=C(CC1COCCN1Cc1cc2c(o1)cccc2)Nc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C22H22N4O3/c27-22(24-17-5-6-20-16(9-17)12-23-25-20)11-18-14-28-8-7-26(18)13-19-10-15-3-1-2-4-21(15)29-19/h1-6,9-10,12,18H,7-8,11,13-14H2,(H,23,25)(H,24,27)
• InChIKey: CONVHXFHTXHMOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-benzofuran-2-ylmethyl)morpholin-3-yl]-N-(1H-indazol-5-yl)acetamide
• IUPAC Traditional name: 2-[4-(1-benzofuran-2-ylmethyl)morpholin-3-yl]-N-(1H-indazol-5-yl)acetamide
• Synonyms: 2-[4-(1-benzofuran-2-ylmethyl)-3-morpholinyl]-N-1H-indazol-5-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.198303
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.80996704
• LogD (pH = 7.4): 2.1653693
• Log P: 2.3073936
• Molar Refractivity: 111.1404 cm^3
• Polarizability: 44.19578 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.34
• LOG S: -5.15
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 5