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

• ChemBase ID: 547965
• Molecular Formular: C19H16F2N2O2
• Molecular Mass: 342.3393464
• Monoisotopic Mass: 342.1179842
• SMILES: c1(nc(c(o1)C)CN(Cc1occc1)CC#C)c1c(ccc(c1)F)F
• Canonical SMILES: C#CCN(Cc1nc(oc1C)c1cc(F)ccc1F)Cc1ccco1
• InChI: InChI=1S/C19H16F2N2O2/c1-3-8-23(11-15-5-4-9-24-15)12-18-13(2)25-19(22-18)16-10-14(20)6-7-17(16)21/h1,4-7,9-10H,8,11-12H2,2H3
• InChIKey: JQNDGTARORHDSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8761156
• LogD (pH = 7.4): 3.4452698
• Log P: 3.460544
• Molar Refractivity: 100.0557 cm^3
• Polarizability: 33.806606 Å^3
• Polar Surface Area: 42.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.83
• LOG S: -3.73
• Polar Surface Area: 42.41 Å^2
• Rotatable Bonds: 7