2-(1,2-benzoxazol-3-yl)-N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]acetamide

• ChemBase ID: 745505
• Molecular Formular: C15H14N4O4
• Molecular Mass: 314.29606
• Monoisotopic Mass: 314.10150495
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)Cc1noc2c1cccc2
• Canonical SMILES: O=C(Cc1noc2c1cccc2)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C15H14N4O4/c20-13-5-6-15(22)19(17-13)8-7-16-14(21)9-11-10-3-1-2-4-12(10)23-18-11/h1-6H,7-9H2,(H,16,21)(H,17,20)
• InChIKey: CSIDDLLMAQAQKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-benzoxazol-3-yl)-N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(1,2-benzoxazol-3-yl)-N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]acetamide
• Synonyms: 2-(1,2-benzisoxazol-3-yl)-N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.205203
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.36481595
• LogD (pH = 7.4): -0.36541036
• Log P: -0.36480832
• Molar Refractivity: 81.0613 cm^3
• Polarizability: 31.269789 Å^3
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.11
• LOG S: -1.85
• Polar Surface Area: 109.99 Å^2
• Rotatable Bonds: 5