N-[2-(3-methylpyridin-2-yl)ethyl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 647949
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)NCCc1ncccc1C
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)cccn2)NCCc1ncccc1C
• InChI: InChI=1S/C22H20N4O3/c1-15-4-2-9-23-18(15)8-11-25-22(27)20-13-29-21(26-20)14-28-17-6-7-19-16(12-17)5-3-10-24-19/h2-7,9-10,12-13H,8,11,14H2,1H3,(H,25,27)
• InChIKey: ADCVGNOQAHTBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methylpyridin-2-yl)ethyl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[2-(3-methylpyridin-2-yl)ethyl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: N-[2-(3-methyl-2-pyridinyl)ethyl]-2-[(6-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.212916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.328366
• LogD (pH = 7.4): 2.5089788
• Log P: 2.5116336
• Molar Refractivity: 106.3687 cm^3
• Polarizability: 42.008453 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.63
• LOG S: -5.35
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7