2,2-difluoro-N-[2-(4-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}morpholin-2-yl)ethyl]acetamide

• ChemBase ID: 349820
• Molecular Formular: C15H24F2N4O2
• Molecular Mass: 330.3734664
• Monoisotopic Mass: 330.18673247
• SMILES: c1(n(ccn1)C(C)C)CN1CC(OCC1)CCNC(=O)C(F)F
• Canonical SMILES: O=C(C(F)F)NCCC1OCCN(C1)Cc1nccn1C(C)C
• InChI: InChI=1S/C15H24F2N4O2/c1-11(2)21-6-5-18-13(21)10-20-7-8-23-12(9-20)3-4-19-15(22)14(16)17/h5-6,11-12,14H,3-4,7-10H2,1-2H3,(H,19,22)
• InChIKey: ILHCDKXSTKKEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-N-[2-(4-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}morpholin-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2,2-difluoro-N-(2-{4-[(1-isopropylimidazol-2-yl)methyl]morpholin-2-yl}ethyl)acetamide
• Synonyms: 2,2-difluoro-N-(2-{4-[(1-isopropyl-1H-imidazol-2-yl)methyl]morpholin-2-yl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.639055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4307165
• LogD (pH = 7.4): 0.18084447
• Log P: 0.20416117
• Molar Refractivity: 82.0891 cm^3
• Polarizability: 31.403402 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.13
• LOG S: -3.03
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6