5-[benzyl(methyl)amino]-2-[(2,3-dimethoxyphenyl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 832068
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: n1(c(=O)cc(cn1)N(Cc1ccccc1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1Cn1ncc(cc1=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C21H23N3O3/c1-23(14-16-8-5-4-6-9-16)18-12-20(25)24(22-13-18)15-17-10-7-11-19(26-2)21(17)27-3/h4-13H,14-15H2,1-3H3
• InChIKey: KDOSWABYZYGHRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[benzyl(methyl)amino]-2-[(2,3-dimethoxyphenyl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-[benzyl(methyl)amino]-2-[(2,3-dimethoxyphenyl)methyl]pyridazin-3-one
• Synonyms: 5-[benzyl(methyl)amino]-2-(2,3-dimethoxybenzyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7359297
• LogD (pH = 7.4): 2.7359302
• Log P: 2.7359302
• Molar Refractivity: 106.7034 cm^3
• Polarizability: 39.944458 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.03
• LOG S: -4.45
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7