N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide

• ChemBase ID: 357977
• Molecular Formular: C16H17F3N4O3
• Molecular Mass: 370.3263896
• Monoisotopic Mass: 370.12527508
• SMILES: c1(c(=O)n(CC(=O)N(Cc2nc(on2)C2CCC2)C)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCC1)C)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O3/c1-22(8-12-20-14(26-21-12)10-4-2-5-10)13(24)9-23-7-3-6-11(15(23)25)16(17,18)19/h3,6-7,10H,2,4-5,8-9H2,1H3
• InChIKey: IMRHPQODZNTPLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide
• IUPAC Traditional name: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]acetamide
• Synonyms: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-[2-oxo-3-(trifluoromethyl)pyridin-1(2H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.248697
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.747204
• LogD (pH = 7.4): 1.747204
• Log P: 1.7472041
• Molar Refractivity: 87.1121 cm^3
• Polarizability: 31.182072 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.18
• LOG S: -2.91
• Polar Surface Area: 81.23 Å^2
• Rotatable Bonds: 6