3-(2-hydroxyphenyl)-1-{spiro[azepane-4,2'-chromene]-1-yl}propan-1-one

• ChemBase ID: 822587
• Molecular Formular: C23H25NO3
• Molecular Mass: 363.4495
• Monoisotopic Mass: 363.18344367
• SMILES: N1(C(=O)CCc2c(O)cccc2)CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC2(CC1)C=Cc1c(O2)cccc1)CCc1ccccc1O
• InChI: InChI=1S/C23H25NO3/c25-20-8-3-1-6-18(20)10-11-22(26)24-16-5-13-23(15-17-24)14-12-19-7-2-4-9-21(19)27-23/h1-4,6-9,12,14,25H,5,10-11,13,15-17H2
• InChIKey: MNFXLMFCLSYDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.365889
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8468335
• LogD (pH = 7.4): 3.8422477
• Log P: 3.8468926
• Molar Refractivity: 106.9547 cm^3
• Polarizability: 41.0464 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -3.88
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3