benzyl 2-[6-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)-1,6-dihydropyridazin-1-yl]acetate

• ChemBase ID: 589675
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: n1(c(=O)cc(N2Cc3c(CC2)cccc3)cn1)CC(=O)OCc1ccccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCc2c(C1)cccc2)OCc1ccccc1
• InChI: InChI=1S/C22H21N3O3/c26-21-12-20(24-11-10-18-8-4-5-9-19(18)14-24)13-23-25(21)15-22(27)28-16-17-6-2-1-3-7-17/h1-9,12-13H,10-11,14-16H2
• InChIKey: OXLAVWZPJLJFES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-[6-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)-1,6-dihydropyridazin-1-yl]acetate
• IUPAC Traditional name: benzyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxopyridazin-1-yl]acetate
• Synonyms: benzyl [4-(3,4-dihydro-2(1H)-isoquinolinyl)-6-oxo-1(6H)-pyridazinyl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7150383
• LogD (pH = 7.4): 2.7150385
• Log P: 2.7150385
• Molar Refractivity: 107.9403 cm^3
• Polarizability: 40.390842 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -4.3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6