2-[5-({methyl[3-(oxolan-2-yl)propyl]amino}methyl)furan-2-yl]benzonitrile

• ChemBase ID: 538258
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: c1(oc(cc1)CN(CCCC1OCCC1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN(CCCC1CCCO1)C
• InChI: InChI=1S/C20H24N2O2/c1-22(12-4-7-17-8-5-13-23-17)15-18-10-11-20(24-18)19-9-3-2-6-16(19)14-21/h2-3,6,9-11,17H,4-5,7-8,12-13,15H2,1H3
• InChIKey: ZSNAOYMJGBVLIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-({methyl[3-(oxolan-2-yl)propyl]amino}methyl)furan-2-yl]benzonitrile
• IUPAC Traditional name: 2-[5-({methyl[3-(oxolan-2-yl)propyl]amino}methyl)furan-2-yl]benzonitrile
• Synonyms: 2-[5-({methyl[3-(tetrahydrofuran-2-yl)propyl]amino}methyl)-2-furyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.14399825
• LogD (pH = 7.4): 1.6854795
• Log P: 3.3941233
• Molar Refractivity: 95.4916 cm^3
• Polarizability: 38.068176 Å^3
• Polar Surface Area: 49.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.07
• LOG S: -3.44
• Polar Surface Area: 49.4 Å^2
• Rotatable Bonds: 7