N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,4-dioxoimidazolidin-1-yl)acetamide

• ChemBase ID: 641372
• Molecular Formular: C12H11N5O4
• Molecular Mass: 289.24684
• Monoisotopic Mass: 289.08110386
• SMILES: C1(=O)NC(=O)CN1CC(=O)NCc1cc2c(non2)cc1
• Canonical SMILES: O=C(CN1CC(=O)NC1=O)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C12H11N5O4/c18-10(5-17-6-11(19)14-12(17)20)13-4-7-1-2-8-9(3-7)16-21-15-8/h1-3H,4-6H2,(H,13,18)(H,14,19,20)
• InChIKey: PLBGSIDXVHQQJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,4-dioxoimidazolidin-1-yl)acetamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,4-dioxoimidazolidin-1-yl)acetamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,4-dioxoimidazolidin-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.617754
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2573646
• LogD (pH = 7.4): -1.2599244
• Log P: -1.2573318
• Molar Refractivity: 69.4357 cm^3
• Polarizability: 27.046041 Å^3
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.93
• LOG S: -1.83
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 4