N-[3-(ethylcarbamoyl)-2-methylphenyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide

• ChemBase ID: 557043
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C(=O)(N1C(c2noc(c2)C)CCCC1)Nc1c(c(C(=O)NCC)ccc1)C
• Canonical SMILES: CCNC(=O)c1cccc(c1C)NC(=O)N1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C20H26N4O3/c1-4-21-19(25)15-8-7-9-16(14(15)3)22-20(26)24-11-6-5-10-18(24)17-12-13(2)27-23-17/h7-9,12,18H,4-6,10-11H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: MTQBFDPEJSPSFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(ethylcarbamoyl)-2-methylphenyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[3-(ethylcarbamoyl)-2-methylphenyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-{3-[(ethylamino)carbonyl]-2-methylphenyl}-2-(5-methylisoxazol-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.208828
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7016814
• LogD (pH = 7.4): 2.701682
• Log P: 2.7016826
• Molar Refractivity: 105.7254 cm^3
• Polarizability: 38.62908 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.78
• LOG S: -3.42
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 4