N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 842051
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(c[nH]c(=O)cc1)C(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-20(2)15-21(11-13-26-20,17-6-4-3-5-7-17)10-12-22-19(25)16-8-9-18(24)23-14-16/h3-9,14H,10-13,15H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: BWQRVIOJFKHPHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.588105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.78805
• LogD (pH = 7.4): 1.7878044
• Log P: 1.7880538
• Molar Refractivity: 102.362 cm^3
• Polarizability: 39.118362 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.58
• LOG S: -3.13
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 5