N-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine

• ChemBase ID: 687680
• Molecular Formular: C21H25FN2O2
• Molecular Mass: 356.4338032
• Monoisotopic Mass: 356.19000627
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(C1CCCCC1)CC#C
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1nc(oc1C)c1ccc(c(c1)OC)F
• InChI: InChI=1S/C21H25FN2O2/c1-4-12-24(17-8-6-5-7-9-17)14-19-15(2)26-21(23-19)16-10-11-18(22)20(13-16)25-3/h1,10-11,13,17H,5-9,12,14H2,2-3H3
• InChIKey: OZXWUZSJCVKOLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• IUPAC Traditional name: N-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• Synonyms: N-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-2-propyn-1-ylcyclohexanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9155798
• LogD (pH = 7.4): 3.6420648
• Log P: 4.1747217
• Molar Refractivity: 110.3132 cm^3
• Polarizability: 38.629143 Å^3
• Polar Surface Area: 38.5 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: 4.64
• LOG S: -4.26
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 6