N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase ID: 585578
• Molecular Formular: C15H17N3O5
• Molecular Mass: 319.31258
• Monoisotopic Mass: 319.11682066
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C15H17N3O5/c19-13(9-18-14(20)8-17-15(18)21)16-7-10-2-3-11-12(6-10)23-5-1-4-22-11/h2-3,6H,1,4-5,7-9H2,(H,16,19)(H,17,21)
• InChIKey: VRTZQLQPUXEKIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(2,5-dioxo-1-imidazolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.62352
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0342625
• LogD (pH = 7.4): -1.0342879
• Log P: -1.0342623
• Molar Refractivity: 79.1817 cm^3
• Polarizability: 30.55178 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.47
• LOG S: -2.44
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 4