N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase ID: 539225
• Molecular Formular: C25H27N5O4
• Molecular Mass: 461.51298
• Monoisotopic Mass: 461.20630437
• SMILES: n1nc(ccc1c1cc2c(OC(C2)CNC(=O)C(N2CCOCC2)c2cnccc2)cc1)OC
• Canonical SMILES: COc1ccc(nn1)c1ccc2c(c1)CC(O2)CNC(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C25H27N5O4/c1-32-23-7-5-21(28-29-23)17-4-6-22-19(13-17)14-20(34-22)16-27-25(31)24(18-3-2-8-26-15-18)30-9-11-33-12-10-30/h2-8,13,15,20,24H,9-12,14,16H2,1H3,(H,27,31)
• InChIKey: XASRJMAGBASKLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• Synonyms: N-{[5-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6371
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.5171797
• LogD (pH = 7.4): 1.6001068
• Log P: 1.6012675
• Molar Refractivity: 126.8464 cm^3
• Polarizability: 49.922756 Å^3
• Polar Surface Area: 98.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.76
• LOG S: -3.29
• Polar Surface Area: 98.7 Å^2
• Rotatable Bonds: 6