1-{2-[6-hydroxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase ID: 334979
• Molecular Formular: C13H18N6O5
• Molecular Mass: 338.31922
• Monoisotopic Mass: 338.13386771
• SMILES: c1(nc(on1)C)N1CC(CN(C(=O)CN2C(=O)NC(=O)C2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1noc(n1)C)C(=O)CN1CC(=O)NC1=O
• InChI: InChI=1S/C13H18N6O5/c1-8-14-12(16-24-8)18-3-2-17(4-9(20)5-18)11(22)7-19-6-10(21)15-13(19)23/h9,20H,2-7H2,1H3,(H,15,21,23)
• InChIKey: DFEWXZPDRNGSPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[6-hydroxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 1-{2-[6-hydroxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 1-{2-[6-hydroxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.617739
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.5204043
• LogD (pH = 7.4): -2.5229628
• Log P: -2.5203702
• Molar Refractivity: 81.1569 cm^3
• Polarizability: 29.891218 Å^3
• Polar Surface Area: 132.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -3.33
• LOG S: -0.13
• Polar Surface Area: 132.11 Å^2
• Rotatable Bonds: 3