1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]spiro[azepane-4,2'-chromene]

• ChemBase ID: 523248
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(ncnn1CC)CN1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C19H24N4O/c1-2-23-18(20-15-21-23)14-22-12-5-9-19(11-13-22)10-8-16-6-3-4-7-17(16)24-19/h3-4,6-8,10,15H,2,5,9,11-14H2,1H3
• InChIKey: LAKIYKARFANMQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]spiro[azepane-4,2'-chromene]
• IUPAC Traditional name: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]spiro[azepane-4,2'-chromene]
• Synonyms: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]spiro[azepane-4,2'-chromene]

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8090432
• LogD (pH = 7.4): 2.3159566
• Log P: 2.540443
• Molar Refractivity: 108.1454 cm^3
• Polarizability: 36.602104 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.0
• LOG S: -3.12
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3