N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 488492
• Molecular Formular: C22H21N5O3
• Molecular Mass: 403.43384
• Monoisotopic Mass: 403.16443956
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC(=O)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C22H21N5O3/c1-14-11-15(2)26-20(25-14)8-10-24-22(28)18-12-17(30-27-18)13-29-19-7-3-5-16-6-4-9-23-21(16)19/h3-7,9,11-12H,8,10,13H2,1-2H3,(H,24,28)
• InChIKey: UHGMEJIJAABJOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.175153
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2526727
• LogD (pH = 7.4): 2.2543344
• Log P: 2.2543623
• Molar Refractivity: 110.6477 cm^3
• Polarizability: 42.89615 Å^3
• Polar Surface Area: 103.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.24
• LOG S: -6.21
• Polar Surface Area: 103.03 Å^2
• Rotatable Bonds: 7