6-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,6-dihydropyridine-2-carboxamide

• ChemBase ID: 433335
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c1(C(=O)N(Cc2ncccc2)CC2OCCC2)[nH]c(=O)ccc1
• Canonical SMILES: O=c1cccc([nH]1)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C17H19N3O3/c21-16-8-3-7-15(19-16)17(22)20(12-14-6-4-10-23-14)11-13-5-1-2-9-18-13/h1-3,5,7-9,14H,4,6,10-12H2,(H,19,21)
• InChIKey: RMHNSHPLOZQZHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,6-dihydropyridine-2-carboxamide
• IUPAC Traditional name: 6-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-pyridine-2-carboxamide
• Synonyms: 6-oxo-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1,6-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.566706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27405456
• LogD (pH = 7.4): 0.28892076
• Log P: 0.29175952
• Molar Refractivity: 87.1544 cm^3
• Polarizability: 32.712276 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.19
• LOG S: -1.33
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5