N-[3-({[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase ID: 589351
• Molecular Formular: C23H24N4O4
• Molecular Mass: 420.46106
• Monoisotopic Mass: 420.17975527
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)COc1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C23H24N4O4/c1-2-21(28)25-18-9-6-10-19(15-18)31-16-22(29)24-13-14-27-23(30)12-11-20(26-27)17-7-4-3-5-8-17/h3-12,15H,2,13-14,16H2,1H3,(H,24,29)(H,25,28)
• InChIKey: GYOWPBDIXTYKHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC Traditional name: N-[3-({[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• Synonyms: N-[3-(2-oxo-2-{[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]amino}ethoxy)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0605712
• LogD (pH = 7.4): 2.060571
• Log P: 2.0605712
• Molar Refractivity: 118.4457 cm^3
• Polarizability: 44.22807 Å^3
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.31
• LOG S: -3.38
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 9