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

• ChemBase ID: 346197
• Molecular Formular: C19H24FN5O3
• Molecular Mass: 389.4239632
• Monoisotopic Mass: 389.18631787
• SMILES: c1(nnn(c1)CCNC(=O)Cc1c(F)cccc1)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: O=C(Cc1ccccc1F)NCCn1nnc(c1)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H24FN5O3/c1-13-10-24(11-14(2)28-13)19(27)17-12-25(23-22-17)8-7-21-18(26)9-15-5-3-4-6-16(15)20/h3-6,12-14H,7-11H2,1-2H3,(H,21,26)/t13-,14+
• InChIKey: HDENNERHAIVYBZ-OKILXGFUSA-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-(2-fluorophenyl)acetamide
• IUPAC Traditional name: N-(2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,2,3-triazol-1-yl}ethyl)-2-(2-fluorophenyl)acetamide
• Synonyms: N-[2-(4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]-2-(2-fluorophenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0308
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3176268
• LogD (pH = 7.4): 1.3176268
• Log P: 1.317627
• Molar Refractivity: 112.0622 cm^3
• Polarizability: 38.057003 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.54
• LOG S: -4.45
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6