6-ethyl-2-oxo-N-[(2S)-oxolan-2-ylmethyl]-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 454696
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NC[C@H]1OCCC1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NC[C@@H]1CCCO1
• InChI: InChI=1S/C13H18N2O3/c1-2-10-6-9(7-12(16)15-10)13(17)14-8-11-4-3-5-18-11/h6-7,11H,2-5,8H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1
• InChIKey: LVXJGJILVSZUQB-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-oxo-N-[(2S)-oxolan-2-ylmethyl]-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 2-ethyl-6-oxo-N-[(2S)-oxolan-2-ylmethyl]-1H-pyridine-4-carboxamide
• Synonyms: 6-ethyl-2-oxo-N-[(2S)-tetrahydrofuran-2-ylmethyl]-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.938044
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.011831254
• LogD (pH = 7.4): 0.011721897
• Log P: 0.011833358
• Molar Refractivity: 69.3612 cm^3
• Polarizability: 25.872047 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.63
• LOG S: -1.8
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 4