2,5-dimethyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}benzamide

• ChemBase ID: 539543
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1c(N2CC(OCC2)CCNC(=O)c2c(ccc(c2)C)C)cnn(c1=O)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-4-5-15(2)18(10-14)20(26)21-7-6-17-13-24(8-9-27-17)16-11-19(25)23(3)22-12-16/h4-5,10-12,17H,6-9,13H2,1-3H3,(H,21,26)
• InChIKey: WKDJHLZGGVRLFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}benzamide
• IUPAC Traditional name: 2,5-dimethyl-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}benzamide
• Synonyms: 2,5-dimethyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394551
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4064314
• LogD (pH = 7.4): 1.4064327
• Log P: 1.4064327
• Molar Refractivity: 106.3084 cm^3
• Polarizability: 39.033 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -3.41
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5