N-(1,3-dihydro-2-benzofuran-5-yl)-2-[6-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase ID: 501827
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: n1(c(=O)cc(N2Cc3c(CC2)cccc3)cn1)CC(=O)Nc1cc2c(cc1)COC2
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCc2c(C1)cccc2)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C23H22N4O3/c28-22(25-20-6-5-18-14-30-15-19(18)9-20)13-27-23(29)10-21(11-24-27)26-8-7-16-3-1-2-4-17(16)12-26/h1-6,9-11H,7-8,12-15H2,(H,25,28)
• InChIKey: GFCNVBNCYVLMNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dihydro-2-benzofuran-5-yl)-2-[6-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC Traditional name: 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxopyridazin-1-yl]-N-(1,3-dihydro-2-benzofuran-5-yl)acetamide
• Synonyms: N-(1,3-dihydro-2-benzofuran-5-yl)-2-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-6-oxo-1(6H)-pyridazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.688259
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9059769
• LogD (pH = 7.4): 1.905955
• Log P: 1.9059772
• Molar Refractivity: 116.9576 cm^3
• Polarizability: 42.626038 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -3.37
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4