N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase ID: 486750
• Molecular Formular: C14H15N3O5
• Molecular Mass: 305.286
• Monoisotopic Mass: 305.1011706
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H15N3O5/c18-12(7-17-13(19)6-16-14(17)20)15-4-3-9-1-2-10-11(5-9)22-8-21-10/h1-2,5H,3-4,6-8H2,(H,15,18)(H,16,20)
• InChIKey: QDMSAXZKTBTPKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• Synonyms: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2,5-dioxo-1-imidazolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843884
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.69546
• LogD (pH = 7.4): -0.6954753
• Log P: -0.69545984
• Molar Refractivity: 73.8808 cm^3
• Polarizability: 28.72851 Å^3
• Polar Surface Area: 96.97 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: -0.38
• LOG S: -2.41
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 5