N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase ID: 432011
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: n1(c(=O)cccc1)CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)CCCC1
• Canonical SMILES: O=C(Cn1ccccc1=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c23-19(14-22-13-7-6-12-20(22)24)21-17-10-4-5-11-18(17)25-15-16-8-2-1-3-9-16/h1-3,6-9,12-13,17-18H,4-5,10-11,14-15H2,(H,21,23)/t17-,18-/m0/s1
• InChIKey: KTNBIVOPCWLCMH-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC Traditional name: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-2-(2-oxopyridin-1-yl)acetamide
• Synonyms: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-2-(2-oxopyridin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.217812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2272213
• LogD (pH = 7.4): 2.2272213
• Log P: 2.2272213
• Molar Refractivity: 97.485 cm^3
• Polarizability: 37.274353 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.93
• LOG S: -3.33
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 6