2-(2H-1,3-benzodioxol-5-yloxy)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase ID: 512960
• Molecular Formular: C19H22N4O5
• Molecular Mass: 386.40178
• Monoisotopic Mass: 386.15901982
• SMILES: c1c(N2CC(CNC(=O)COc3cc4c(OCO4)cc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(COc1ccc2c(c1)OCO2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H22N4O5/c1-22-19(25)6-14(9-21-22)23-5-4-13(10-23)8-20-18(24)11-26-15-2-3-16-17(7-15)28-12-27-16/h2-3,6-7,9,13H,4-5,8,10-12H2,1H3,(H,20,24)
• InChIKey: OZKACRWTAHTAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yloxy)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.674318
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.16992453
• LogD (pH = 7.4): -0.16992337
• Log P: -0.16992334
• Molar Refractivity: 101.2246 cm^3
• Polarizability: 38.24228 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.36
• LOG S: -2.33
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 6