1-[6-(methoxymethyl)pyrimidin-4-yl]spiro[azepane-4,2'-chromene]

• ChemBase ID: 529510
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(N2CCC3(Oc4c(C=C3)cccc4)CCC2)cc(ncn1)COC
• Canonical SMILES: COCc1ncnc(c1)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C20H23N3O2/c1-24-14-17-13-19(22-15-21-17)23-11-4-8-20(10-12-23)9-7-16-5-2-3-6-18(16)25-20/h2-3,5-7,9,13,15H,4,8,10-12,14H2,1H3
• InChIKey: GYXKWIGMYHMOLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(methoxymethyl)pyrimidin-4-yl]spiro[azepane-4,2'-chromene]
• IUPAC Traditional name: 1-[6-(methoxymethyl)pyrimidin-4-yl]spiro[azepane-4,2'-chromene]
• Synonyms: 1-[6-(methoxymethyl)pyrimidin-4-yl]spiro[azepane-4,2'-chromene]

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1512954
• LogD (pH = 7.4): 3.163809
• Log P: 3.163971
• Molar Refractivity: 99.9009 cm^3
• Polarizability: 37.421158 Å^3
• Polar Surface Area: 47.48 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: 2.97
• LOG S: -4.2
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 3