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

• ChemBase ID: 555039
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: C(=O)(c1c(nccc1)O)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: Oc1ncccc1C(=O)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C20H20N2O3/c23-18-16(6-3-12-21-18)19(24)22-13-4-9-20(11-14-22)10-8-15-5-1-2-7-17(15)25-20/h1-3,5-8,10,12H,4,9,11,13-14H2,(H,21,23)
• InChIKey: FFUABAZRGDVCCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)pyridin-2-ol
• IUPAC Traditional name: 3-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)pyridin-2-ol
• Synonyms: 3-(1H-spiro[azepane-4,2'-chromen]-1-ylcarbonyl)pyridin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.01796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.448912
• LogD (pH = 7.4): 3.4479125
• Log P: 3.4489436
• Molar Refractivity: 96.4589 cm^3
• Polarizability: 36.25155 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -4.01
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 1