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

• ChemBase ID: 554481
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: n1cnn(c1)CCC(=O)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC2(CC1)C=Cc1c(O2)cccc1)CCn1cncn1
• InChI: InChI=1S/C19H22N4O2/c24-18(7-12-23-15-20-14-21-23)22-11-3-8-19(10-13-22)9-6-16-4-1-2-5-17(16)25-19/h1-2,4-6,9,14-15H,3,7-8,10-13H2
• InChIKey: BUBOOBGJCBHQSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5242343
• LogD (pH = 7.4): 1.5244743
• Log P: 1.5244774
• Molar Refractivity: 107.9267 cm^3
• Polarizability: 36.36811 Å^3
• Polar Surface Area: 60.25 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: 1.94
• LOG S: -3.33
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3