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

• ChemBase ID: 719035
• Molecular Formular: C13H13N5O4
• Molecular Mass: 303.27342
• Monoisotopic Mass: 303.09675392
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1cc2c(non2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)non2)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C13H13N5O4/c19-11(4-3-9-12(20)16-13(21)15-9)14-6-7-1-2-8-10(5-7)18-22-17-8/h1-2,5,9H,3-4,6H2,(H,14,19)(H2,15,16,20,21)
• InChIKey: GCPWUNUBUNHKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.637121
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.74340904
• LogD (pH = 7.4): -0.7458575
• Log P: -0.7433777
• Molar Refractivity: 73.7387 cm^3
• Polarizability: 28.869373 Å^3
• Polar Surface Area: 126.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.14
• LOG S: -1.75
• Polar Surface Area: 126.22 Å^2
• Rotatable Bonds: 5