2-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)benzonitrile

• ChemBase ID: 560233
• Molecular Formular: C22H20N2O2
• Molecular Mass: 344.4064
• Monoisotopic Mass: 344.15247789
• SMILES: C(=O)(N1CCC2(Oc3c(C=C2)cccc3)CCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C22H20N2O2/c23-16-18-7-1-3-8-19(18)21(25)24-14-5-11-22(13-15-24)12-10-17-6-2-4-9-20(17)26-22/h1-4,6-10,12H,5,11,13-15H2
• InChIKey: FNUZPMRMRLXMMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)benzonitrile
• IUPAC Traditional name: 2-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)benzonitrile
• Synonyms: 2-(1H-spiro[azepane-4,2'-chromen]-1-ylcarbonyl)benzonitrile

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.58182
• LogD (pH = 7.4): 3.58182
• Log P: 3.58182
• Molar Refractivity: 102.043 cm^3
• Polarizability: 38.37226 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 0
• Log P: 3.1
• LOG S: -4.63