2-({2-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl}methyl)-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 391675
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c1c(=O)n(ncc1N1CCCCC1)Cc1c2c3c(C(=O)OCc3cc1)ccc2
• Canonical SMILES: O=C1OCc2c3c1cccc3c(cc2)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C22H21N3O3/c26-20-11-17(24-9-2-1-3-10-24)12-23-25(20)13-15-7-8-16-14-28-22(27)19-6-4-5-18(15)21(16)19/h4-8,11-12H,1-3,9-10,13-14H2
• InChIKey: VPBYCDVFBUTZFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-oxo-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-8-yl}methyl)-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-({2-oxo-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-8-yl}methyl)-5-(piperidin-1-yl)pyridazin-3-one
• Synonyms: 2-[(1-oxo-1H,3H-benzo[de]isochromen-6-yl)methyl]-5-piperidin-1-ylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7213464
• LogD (pH = 7.4): 2.7213466
• Log P: 2.7213466
• Molar Refractivity: 108.3365 cm^3
• Polarizability: 41.30432 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.91
• LOG S: -5.28
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3