N-{[1-(dimethylamino)cyclohexyl]methyl}-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 454650
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)NCC1(N(C)C)CCCCC1
• Canonical SMILES: CN(C1(CCCCC1)CNC(=O)c1coc(n1)COc1ccccc1)C
• InChI: InChI=1S/C20H27N3O3/c1-23(2)20(11-7-4-8-12-20)15-21-19(24)17-13-26-18(22-17)14-25-16-9-5-3-6-10-16/h3,5-6,9-10,13H,4,7-8,11-12,14-15H2,1-2H3,(H,21,24)
• InChIKey: GAKSEGLELSLVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• Synonyms: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.195055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.62080234
• LogD (pH = 7.4): 0.6860956
• Log P: 2.7569559
• Molar Refractivity: 99.6962 cm^3
• Polarizability: 38.63486 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.75
• LOG S: -3.37
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6