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

• ChemBase ID: 621246
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: N1(C(=O)CCc2cnccc2)CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC2(CC1)C=Cc1c(O2)cccc1)CCc1cccnc1
• InChI: InChI=1S/C22H24N2O2/c25-21(9-8-18-5-3-14-23-17-18)24-15-4-11-22(13-16-24)12-10-19-6-1-2-7-20(19)26-22/h1-3,5-7,10,12,14,17H,4,8-9,11,13,15-16H2
• InChIKey: WZXVBVKIZGPNJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-yl)-1-{spiro[azepane-4,2'-chromene]-1-yl}propan-1-one
• IUPAC Traditional name: 3-(pyridin-3-yl)-1-{spiro[azepane-4,2'-chromene]-1-yl}propan-1-one
• Synonyms: 1-(3-pyridin-3-ylpropanoyl)spiro[azepane-4,2'-chromene]

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8408737
• LogD (pH = 7.4): 2.9314632
• Log P: 2.9327855
• Molar Refractivity: 102.8169 cm^3
• Polarizability: 39.545334 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.28
• LOG S: -2.39
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3