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

• ChemBase ID: 751773
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: n1(c(ncc1)CC)CCC(=O)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C22H27N3O2/c1-2-20-23-13-17-24(20)15-9-21(26)25-14-5-10-22(12-16-25)11-8-18-6-3-4-7-19(18)27-22/h3-4,6-8,11,13,17H,2,5,9-10,12,14-16H2,1H3
• InChIKey: PYIYXTQDDMZXOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-1-{spiro[azepane-4,2'-chromene]-1-yl}propan-1-one
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-1-{spiro[azepane-4,2'-chromene]-1-yl}propan-1-one
• Synonyms: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]spiro[azepane-4,2'-chromene]

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7179885
• LogD (pH = 7.4): 2.5150034
• Log P: 2.7119436
• Molar Refractivity: 106.7683 cm^3
• Polarizability: 40.857628 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -4.3