N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase ID: 558587
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1c(N2CC(CNC(=O)c3c4OCCc4ccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(c1cccc2c1OCC2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H22N4O3/c1-22-17(24)9-15(11-21-22)23-7-5-13(12-23)10-20-19(25)16-4-2-3-14-6-8-26-18(14)16/h2-4,9,11,13H,5-8,10,12H2,1H3,(H,20,25)
• InChIKey: FKARPACKDXRPKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.181547
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42633048
• LogD (pH = 7.4): 0.42633122
• Log P: 0.4263313
• Molar Refractivity: 99.9389 cm^3
• Polarizability: 36.53668 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -2.72
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4