3-(2-oxo-2-{spiro[azepane-4,2'-chromene]-1-yl}ethyl)imidazolidine-2,4-dione

• ChemBase ID: 672626
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC2(CC1)C=Cc1c(O2)cccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C19H21N3O4/c23-16-12-20-18(25)22(16)13-17(24)21-10-3-7-19(9-11-21)8-6-14-4-1-2-5-15(14)26-19/h1-2,4-6,8H,3,7,9-13H2,(H,20,25)
• InChIKey: JSJMJALOSKOZNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-{spiro[azepane-4,2'-chromene]-1-yl}ethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2-oxo-2-{spiro[azepane-4,2'-chromene]-1-yl}ethyl)imidazolidine-2,4-dione
• Synonyms: 3-[2-oxo-2-(1H-spiro[azepane-4,2'-chromen]-1-yl)ethyl]imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.996671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34633386
• LogD (pH = 7.4): 0.34632313
• Log P: 0.34633398
• Molar Refractivity: 95.0346 cm^3
• Polarizability: 36.259968 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.61
• LOG S: -2.58
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2