1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}spiro[azepane-4,2'-chromene]

• ChemBase ID: 380071
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(n(ccn1)CCOC)CN1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: COCCn1ccnc1CN1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C21H27N3O2/c1-25-16-15-24-14-11-22-20(24)17-23-12-4-8-21(10-13-23)9-7-18-5-2-3-6-19(18)26-21/h2-3,5-7,9,11,14H,4,8,10,12-13,15-17H2,1H3
• InChIKey: MFGRNTPZIFOQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}spiro[azepane-4,2'-chromene]
• IUPAC Traditional name: 1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}spiro[azepane-4,2'-chromene]
• Synonyms: 1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}spiro[azepane-4,2'-chromene]

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5732727
• LogD (pH = 7.4): 2.1297014
• Log P: 2.5005252
• Molar Refractivity: 104.2143 cm^3
• Polarizability: 40.02461 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.5
• LOG S: -2.9
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5