2-{4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(2-methyl-1-benzofuran-7-yl)acetamide

• ChemBase ID: 692198
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: n1(c(=O)cc(cn1)N(Cc1ccccc1)C)CC(=O)Nc1c2oc(cc2ccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1oc(c2)C)Cn1ncc(cc1=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H22N4O3/c1-16-11-18-9-6-10-20(23(18)30-16)25-21(28)15-27-22(29)12-19(13-24-27)26(2)14-17-7-4-3-5-8-17/h3-13H,14-15H2,1-2H3,(H,25,28)
• InChIKey: DXOYXHBCMQIBDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(2-methyl-1-benzofuran-7-yl)acetamide
• IUPAC Traditional name: 2-{4-[benzyl(methyl)amino]-6-oxopyridazin-1-yl}-N-(2-methyl-1-benzofuran-7-yl)acetamide
• Synonyms: 2-[4-[benzyl(methyl)amino]-6-oxo-1(6H)-pyridazinyl]-N-(2-methyl-1-benzofuran-7-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.28711
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5977685
• LogD (pH = 7.4): 2.5977147
• Log P: 2.5977695
• Molar Refractivity: 117.5171 cm^3
• Polarizability: 44.092537 Å^3
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -4.47
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 6