2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-methyl-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}acetamide

• ChemBase ID: 419372
• Molecular Formular: C18H20ClN3O3
• Molecular Mass: 361.8227
• Monoisotopic Mass: 361.1193192
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N(CCOc1c(CC=C)cccc1)C
• Canonical SMILES: C=CCc1ccccc1OCCN(C(=O)Cn1nc(Cl)ccc1=O)C
• InChI: InChI=1S/C18H20ClN3O3/c1-3-6-14-7-4-5-8-15(14)25-12-11-21(2)18(24)13-22-17(23)10-9-16(19)20-22/h3-5,7-10H,1,6,11-13H2,2H3
• InChIKey: ARJSHRGXDZEGRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-methyl-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}acetamide
• IUPAC Traditional name: 2-(3-chloro-6-oxopyridazin-1-yl)-N-methyl-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}acetamide
• Synonyms: N-[2-(2-allylphenoxy)ethyl]-2-(3-chloro-6-oxopyridazin-1(6H)-yl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.624096
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2236624
• LogD (pH = 7.4): 2.2236624
• Log P: 2.2236624
• Molar Refractivity: 98.1812 cm^3
• Polarizability: 36.909367 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.34
• LOG S: -2.98
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8