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

• ChemBase ID: 326906
• Molecular Formular: C18H22ClN5O3
• Molecular Mass: 391.85198
• Monoisotopic Mass: 391.14111727
• SMILES: c1(nnn(c1)CCNC(=O)c1c(Cl)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)c1ccccc1Cl
• InChI: InChI=1S/C18H22ClN5O3/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: DIFPIYGSKOFHSD-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.589292
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7988042
• LogD (pH = 7.4): 1.798804
• Log P: 1.7988043
• Molar Refractivity: 112.5992 cm^3
• Polarizability: 38.220955 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: 1.66
• LOG S: -4.99
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5