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

• ChemBase ID: 678818
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: c1(nc(c(o1)C)CN(Cc1occc1)CC#CC)c1c(c(OC)ccc1)OC
• Canonical SMILES: CC#CCN(Cc1nc(oc1C)c1cccc(c1OC)OC)Cc1ccco1
• InChI: InChI=1S/C22H24N2O4/c1-5-6-12-24(14-17-9-8-13-27-17)15-19-16(2)28-22(23-19)18-10-7-11-20(25-3)21(18)26-4/h7-11,13H,12,14-15H2,1-4H3
• InChIKey: XFJWAAWEVMUSBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.073881
• LogD (pH = 7.4): 3.6791043
• Log P: 3.6962278
• Molar Refractivity: 118.0501 cm^3
• Polarizability: 41.321274 Å^3
• Polar Surface Area: 60.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.22
• LOG S: -3.37
• Polar Surface Area: 60.87 Å^2
• Rotatable Bonds: 7