1-{spiro[azepane-4,2'-chromene]-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 522028
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: n1cnn(c1)CCCC(=O)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC2(CC1)C=Cc1c(O2)cccc1)CCCn1ncnc1
• InChI: InChI=1S/C20H24N4O2/c25-19(7-3-13-24-16-21-15-22-24)23-12-4-9-20(11-14-23)10-8-17-5-1-2-6-18(17)26-20/h1-2,5-6,8,10,15-16H,3-4,7,9,11-14H2
• InChIKey: FRIOPQOEQGEQSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{spiro[azepane-4,2'-chromene]-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-{spiro[azepane-4,2'-chromene]-1-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: 1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]spiro[azepane-4,2'-chromene]

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8128932
• LogD (pH = 7.4): 1.8131355
• Log P: 1.8131386
• Molar Refractivity: 112.6817 cm^3
• Polarizability: 38.20781 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.05
• LOG S: -3.52
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4