N-(2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)-2-fluorobenzamide

• ChemBase ID: 738617
• Molecular Formular: C18H22FN5O3
• Molecular Mass: 375.3973832
• Monoisotopic Mass: 375.17066781
• SMILES: c1(nnn(c1)CCNC(=O)c1c(F)cccc1)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nnn(c1)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C18H22FN5O3/c1-12-9-23(10-13(2)27-12)18(26)16-11-24(22-21-16)8-7-20-17(25)14-5-3-4-6-15(14)19/h3-6,11-13H,7-10H2,1-2H3,(H,20,25)/t12-,13+
• InChIKey: GMIXVZNEYJDOHY-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)-2-fluorobenzamide
• IUPAC Traditional name: N-(2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,2,3-triazol-1-yl}ethyl)-2-fluorobenzamide
• Synonyms: N-[2-(4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.243916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3374614
• LogD (pH = 7.4): 1.337461
• Log P: 1.3374616
• Molar Refractivity: 108.0108 cm^3
• Polarizability: 36.02974 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.51
• LOG S: -4.71
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5