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

• ChemBase ID: 513415
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: c1(nc(c(o1)C)CN(CC#C)CC=C)c1c(ccc(c1)OC)OC
• Canonical SMILES: C=CCN(Cc1nc(oc1C)c1cc(OC)ccc1OC)CC#C
• InChI: InChI=1S/C19H22N2O3/c1-6-10-21(11-7-2)13-17-14(3)24-19(20-17)16-12-15(22-4)8-9-18(16)23-5/h1,7-9,12H,2,10-11,13H2,3-5H3
• InChIKey: XRKSPAUHRZFCJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9387143
• LogD (pH = 7.4): 2.7727494
• Log P: 2.8063278
• Molar Refractivity: 104.7085 cm^3
• Polarizability: 36.46399 Å^3
• Polar Surface Area: 47.73 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: 2.87
• LOG S: -2.3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 7