3-butanamido-N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]benzamide

• ChemBase ID: 403575
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: N1=C(CCC(=O)N1CCNC(=O)c1cc(NC(=O)CCC)ccc1)c1ccccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NCCN1N=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C23H26N4O3/c1-2-7-21(28)25-19-11-6-10-18(16-19)23(30)24-14-15-27-22(29)13-12-20(26-27)17-8-4-3-5-9-17/h3-6,8-11,16H,2,7,12-15H2,1H3,(H,24,30)(H,25,28)
• InChIKey: JMGQQTIFQJCXMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamido-N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]benzamide
• IUPAC Traditional name: 3-butanamido-N-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]benzamide
• Synonyms: 3-(butyrylamino)-N-[2-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.771024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.484817
• LogD (pH = 7.4): 2.4848416
• Log P: 2.484842
• Molar Refractivity: 116.6851 cm^3
• Polarizability: 43.56618 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.55
• LOG S: -4.34
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 8