2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-[3-(morpholin-4-yl)propyl]acetamide

• ChemBase ID: 601669
• Molecular Formular: C21H28FN5O3
• Molecular Mass: 417.4771232
• Monoisotopic Mass: 417.217618
• SMILES: n1c(N(Cc2ccc(F)cc2)C)ccc(n1)OCC(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(COc1ccc(nn1)N(Cc1ccc(cc1)F)C)NCCCN1CCOCC1
• InChI: InChI=1S/C21H28FN5O3/c1-26(15-17-3-5-18(22)6-4-17)19-7-8-21(25-24-19)30-16-20(28)23-9-2-10-27-11-13-29-14-12-27/h3-8H,2,9-16H2,1H3,(H,23,28)
• InChIKey: XDZOWPASJFPWHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-[3-(morpholin-4-yl)propyl]acetamide
• IUPAC Traditional name: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-[3-(morpholin-4-yl)propyl]acetamide
• Synonyms: 2-({6-[(4-fluorobenzyl)(methyl)amino]-3-pyridazinyl}oxy)-N-[3-(4-morpholinyl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.827943
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.023330217
• LogD (pH = 7.4): 1.3904177
• Log P: 1.5370867
• Molar Refractivity: 114.8747 cm^3
• Polarizability: 42.62014 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.3
• LOG S: -3.03
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 10