3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazine

• ChemBase ID: 418928
• Molecular Formular: C16H19FN4O2
• Molecular Mass: 318.3460632
• Monoisotopic Mass: 318.14920409
• SMILES: c1(N2C[C@@H](O[C@@H](C2)C)C)nc(c2cc(c(cc2)OC)F)cnn1
• Canonical SMILES: COc1ccc(cc1F)c1cnnc(n1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C16H19FN4O2/c1-10-8-21(9-11(2)23-10)16-19-14(7-18-20-16)12-4-5-15(22-3)13(17)6-12/h4-7,10-11H,8-9H2,1-3H3/t10-,11+
• InChIKey: GGHUVYLQCFOIJL-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazine
• IUPAC Traditional name: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazine
• Synonyms: 3-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4894629
• LogD (pH = 7.4): 2.48955
• Log P: 2.4895513
• Molar Refractivity: 86.3161 cm^3
• Polarizability: 32.948856 Å^3
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.66
• LOG S: -3.43
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 2