N-(2-methyl-1-benzofuran-5-yl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase ID: 345402
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C19H20N4O3/c1-13-8-14-9-15(4-5-17(14)26-13)21-18(24)12-23-19(25)10-16(11-20-23)22-6-2-3-7-22/h4-5,8-11H,2-3,6-7,12H2,1H3,(H,21,24)
• InChIKey: RXNUJGHOIHDPFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1-benzofuran-5-yl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC Traditional name: N-(2-methyl-1-benzofuran-5-yl)-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• Synonyms: N-(2-methyl-1-benzofuran-5-yl)-2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.683562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2790934
• LogD (pH = 7.4): 1.2790712
• Log P: 1.2790939
• Molar Refractivity: 100.4455 cm^3
• Polarizability: 37.456455 Å^3
• Polar Surface Area: 78.15 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: 1.6
• LOG S: -3.14
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4