1-(5-ethyl-1,3,4-oxadiazol-2-yl)spiro[azepane-4,2'-chromene]

• ChemBase ID: 782510
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(oc(nn1)CC)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: CCc1nnc(o1)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C18H21N3O2/c1-2-16-19-20-17(22-16)21-12-5-9-18(11-13-21)10-8-14-6-3-4-7-15(14)23-18/h3-4,6-8,10H,2,5,9,11-13H2,1H3
• InChIKey: VMZJRTQRVGUVJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0250652
• LogD (pH = 7.4): 3.0250657
• Log P: 3.0250657
• Molar Refractivity: 91.3447 cm^3
• Polarizability: 33.558235 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -4.0
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 2