N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-3-methylfuran-2-carboxamide

• ChemBase ID: 524313
• Molecular Formular: C12H13N3O4
• Molecular Mass: 263.24932
• Monoisotopic Mass: 263.09060591
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)c1c(cco1)C
• Canonical SMILES: O=C(c1occc1C)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C12H13N3O4/c1-8-4-7-19-11(8)12(18)13-5-6-15-10(17)3-2-9(16)14-15/h2-4,7H,5-6H2,1H3,(H,13,18)(H,14,16)
• InChIKey: XHWWAMOYJPEACW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-3-methylfuran-2-carboxamide
• IUPAC Traditional name: N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-3-methylfuran-2-carboxamide
• Synonyms: N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]-3-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.990948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5405917
• LogD (pH = 7.4): -0.5415647
• Log P: -0.54057926
• Molar Refractivity: 67.0443 cm^3
• Polarizability: 24.446758 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.48
• LOG S: -2.02
• Polar Surface Area: 97.1 Å^2
• Rotatable Bonds: 4