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

• ChemBase ID: 577058
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(nnn(c1)CCNC(=O)c1cc(ccc1)C)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)c1cccc(c1)C
• InChI: InChI=1S/C19H25N5O3/c1-13-5-4-6-16(9-13)18(25)20-7-8-24-12-17(21-22-24)19(26)23-10-14(2)27-15(3)11-23/h4-6,9,12,14-15H,7-8,10-11H2,1-3H3,(H,20,25)/t14-,15+
• InChIKey: WFMQOTOUWSNLKO-GASCZTMLSA-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)-3-methylbenzamide
• IUPAC Traditional name: N-(2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,2,3-triazol-1-yl}ethyl)-3-methylbenzamide
• Synonyms: N-[2-(4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.062276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7081807
• LogD (pH = 7.4): 1.708181
• Log P: 1.708181
• Molar Refractivity: 112.8356 cm^3
• Polarizability: 38.040283 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: 2.07
• LOG S: -5.0
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5