butyl(furan-2-ylmethyl){[3-(pyrimidin-2-yloxy)phenyl]methyl}amine

• ChemBase ID: 721066
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(ncccn1)Oc1cc(CN(Cc2occc2)CCCC)ccc1
• Canonical SMILES: CCCCN(Cc1ccco1)Cc1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C20H23N3O2/c1-2-3-12-23(16-19-9-5-13-24-19)15-17-7-4-8-18(14-17)25-20-21-10-6-11-22-20/h4-11,13-14H,2-3,12,15-16H2,1H3
• InChIKey: XIKGXMQBJMIEPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl(furan-2-ylmethyl){[3-(pyrimidin-2-yloxy)phenyl]methyl}amine
• IUPAC Traditional name: butyl(furan-2-ylmethyl){[3-(pyrimidin-2-yloxy)phenyl]methyl}amine
• Synonyms: N-(2-furylmethyl)-N-[3-(pyrimidin-2-yloxy)benzyl]butan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4961561
• LogD (pH = 7.4): 3.2622375
• Log P: 4.2788243
• Molar Refractivity: 98.3289 cm^3
• Polarizability: 37.90297 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.15
• LOG S: -4.2
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 9