N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-phenoxyacetamide

• ChemBase ID: 466821
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1c(N2CC(CNC(=O)COc3ccccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(COc1ccccc1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H22N4O3/c1-21-18(24)9-15(11-20-21)22-8-7-14(12-22)10-19-17(23)13-25-16-5-3-2-4-6-16/h2-6,9,11,14H,7-8,10,12-13H2,1H3,(H,19,23)
• InChIKey: CGASAELPEAKMDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-phenoxyacetamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-phenoxyacetamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 95.4577 cm^3
• Polarizability: 35.70897 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.096125
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.206842
• LogD (pH = 7.4): 0.20684317
• Log P: 0.2068432

供应商提供(Chembridge)

• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 0.49
• LOG S: -2.12