N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 854922
• Molecular Formular: C22H22ClN3O5
• Molecular Mass: 443.88018
• Monoisotopic Mass: 443.1247985
• SMILES: N1=C(C(=O)NCC2Oc3c(cc(c4c(ccc(c4)OC)OC)cc3Cl)C2)CCC(=O)N1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)C1=NNC(=O)CC1)OC
• InChI: InChI=1S/C22H22ClN3O5/c1-29-14-3-5-19(30-2)16(10-14)12-7-13-8-15(31-21(13)17(23)9-12)11-24-22(28)18-4-6-20(27)26-25-18/h3,5,7,9-10,15H,4,6,8,11H2,1-2H3,(H,24,28)(H,26,27)
• InChIKey: CWULPPFAEVNPRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.614044
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6336603
• LogD (pH = 7.4): 2.6336372
• Log P: 2.6336608
• Molar Refractivity: 114.2806 cm^3
• Polarizability: 45.32054 Å^3
• Polar Surface Area: 98.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.42
• LOG S: -6.57
• Polar Surface Area: 98.25 Å^2
• Rotatable Bonds: 4