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

• ChemBase ID: 674026
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: C1(=O)N(CC(=O)N2CCC3(Oc4c(C=C3)cccc4)CCC2)CCO1
• Canonical SMILES: O=C(N1CCCC2(CC1)C=Cc1c(O2)cccc1)CN1CCOC1=O
• InChI: InChI=1S/C19H22N2O4/c22-17(14-21-12-13-24-18(21)23)20-10-3-7-19(9-11-20)8-6-15-4-1-2-5-16(15)25-19/h1-2,4-6,8H,3,7,9-14H2
• InChIKey: HVBCITBZMJPOEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.387457
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4377084
• LogD (pH = 7.4): 1.4377084
• Log P: 1.4377084
• Molar Refractivity: 93.0057 cm^3
• Polarizability: 35.722958 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -3.87
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2