1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}spiro[azepane-4,2'-chromene]

• ChemBase ID: 731380
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c12c(nc(nc1N1CCC3(Oc4c(C=C3)cccc4)CCC1)C)oc(n2)C
• Canonical SMILES: Cc1nc(N2CCCC3(CC2)C=Cc2c(O3)cccc2)c2c(n1)oc(n2)C
• InChI: InChI=1S/C21H22N4O2/c1-14-22-19(18-20(23-14)26-15(2)24-18)25-12-5-9-21(11-13-25)10-8-16-6-3-4-7-17(16)27-21/h3-4,6-8,10H,5,9,11-13H2,1-2H3
• InChIKey: MPVKYSYUIBCBTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}spiro[azepane-4,2'-chromene]
• IUPAC Traditional name: 1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}spiro[azepane-4,2'-chromene]
• Synonyms: 1-(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)spiro[azepane-4,2'-chromene]

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8056188
• LogD (pH = 7.4): 3.805624
• Log P: 3.805624
• Molar Refractivity: 104.5388 cm^3
• Polarizability: 39.424747 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.38
• LOG S: -3.88
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 1