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

• ChemBase ID: 629842
• Molecular Formular: C17H16F2N2O
• Molecular Mass: 302.3185464
• Monoisotopic Mass: 302.12306958
• SMILES: c1(nc(c(o1)C)CN(CC#C)CC=C)c1c(cc(cc1)F)F
• Canonical SMILES: C=CCN(Cc1nc(oc1C)c1ccc(cc1F)F)CC#C
• InChI: InChI=1S/C17H16F2N2O/c1-4-8-21(9-5-2)11-16-12(3)22-17(20-16)14-7-6-13(18)10-15(14)19/h1,5-7,10H,2,8-9,11H2,3H3
• InChIKey: JDQPEVOUSNYPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 3.4070742
• Molar Refractivity: 92.2149 cm^3
• Polarizability: 30.754314 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5411444
• LogD (pH = 7.4): 3.3736408

供应商提供(Chembridge)

• Log P: 3.65
• LOG S: -3.11
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0