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

• ChemBase ID: 513806
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c1(nc(c(o1)C)CN(Cc1occc1)CC#C)c1c(c(OC)ccc1)OC
• Canonical SMILES: C#CCN(Cc1nc(oc1C)c1cccc(c1OC)OC)Cc1ccco1
• InChI: InChI=1S/C21H22N2O4/c1-5-11-23(13-16-8-7-12-26-16)14-18-15(2)27-21(22-18)17-9-6-10-19(24-3)20(17)25-4/h1,6-10,12H,11,13-14H2,2-4H3
• InChIKey: XCJYYKOVXICNLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2699244
• LogD (pH = 7.4): 2.8442674
• Log P: 2.8597977
• Molar Refractivity: 112.5493 cm^3
• Polarizability: 39.480865 Å^3
• Polar Surface Area: 60.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.69
• LOG S: -2.88
• Polar Surface Area: 60.87 Å^2
• Rotatable Bonds: 7