2-(2-ethyl-1H-imidazol-1-yl)-1-{spiro[azepane-4,2'-chromene]-1-yl}ethan-1-one

• ChemBase ID: 792617
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: n1(c(ncc1)CC)CC(=O)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C21H25N3O2/c1-2-19-22-12-15-24(19)16-20(25)23-13-5-9-21(11-14-23)10-8-17-6-3-4-7-18(17)26-21/h3-4,6-8,10,12,15H,2,5,9,11,13-14,16H2,1H3
• InChIKey: ORVKKGIABOEMDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-imidazol-1-yl)-1-{spiro[azepane-4,2'-chromene]-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-ethylimidazol-1-yl)-1-{spiro[azepane-4,2'-chromene]-1-yl}ethanone
• Synonyms: 1-[(2-ethyl-1H-imidazol-1-yl)acetyl]spiro[azepane-4,2'-chromene]

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4924846
• LogD (pH = 7.4): 2.299672
• Log P: 2.4749308
• Molar Refractivity: 102.0689 cm^3
• Polarizability: 39.014767 Å^3
• Polar Surface Area: 47.36 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: 2.74
• LOG S: -4.1
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3