3-methyl-N-(2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]morpholin-2-yl}ethyl)but-2-enamide

• ChemBase ID: 775941
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: c1(c(nc[nH]1)C)CN1CC(OCC1)CCNC(=O)C=C(C)C
• Canonical SMILES: CC(=CC(=O)NCCC1OCCN(C1)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C16H26N4O2/c1-12(2)8-16(21)17-5-4-14-9-20(6-7-22-14)10-15-13(3)18-11-19-15/h8,11,14H,4-7,9-10H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: JBFROFVRMJKVAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-(2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]morpholin-2-yl}ethyl)but-2-enamide
• IUPAC Traditional name: 3-methyl-N-(2-{4-[(5-methyl-3H-imidazol-4-yl)methyl]morpholin-2-yl}ethyl)but-2-enamide
• Synonyms: 3-methyl-N-(2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]morpholin-2-yl}ethyl)but-2-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.049267
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1616484
• LogD (pH = 7.4): 0.08105261
• Log P: 0.15692228
• Molar Refractivity: 87.6314 cm^3
• Polarizability: 33.465336 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.15
• LOG S: -2.62
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6