(but-2-yn-1-yl)(furan-2-ylmethyl){[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amine

• ChemBase ID: 580093
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(Cc1occc1)CC#CC
• Canonical SMILES: CC#CCN(Cc1nc(oc1C)c1ccc(c(c1)C)OC)Cc1ccco1
• InChI: InChI=1S/C22H24N2O3/c1-5-6-11-24(14-19-8-7-12-26-19)15-20-17(3)27-22(23-20)18-9-10-21(25-4)16(2)13-18/h7-10,12-13H,11,14-15H2,1-4H3
• InChIKey: FXMPWMUPKBJXIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (but-2-yn-1-yl)(furan-2-ylmethyl){[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amine
• IUPAC Traditional name: but-2-yn-1-yl(furan-2-ylmethyl){[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amine
• Synonyms: 2-butyn-1-yl(2-furylmethyl){[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7300014
• LogD (pH = 7.4): 4.3494234
• Log P: 4.3673205
• Molar Refractivity: 116.6281 cm^3
• Polarizability: 40.55932 Å^3
• Polar Surface Area: 51.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.56
• LOG S: -4.43
• Polar Surface Area: 51.64 Å^2
• Rotatable Bonds: 7