N-[1-(4-chlorophenyl)cyclobutyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 782966
• Molecular Formular: C18H19ClN2O2
• Molecular Mass: 330.80866
• Monoisotopic Mass: 330.11350554
• SMILES: c1(C(=O)NC2(c3ccc(cc3)Cl)CCC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NC1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H19ClN2O2/c1-2-15-10-12(11-16(22)20-15)17(23)21-18(8-3-9-18)13-4-6-14(19)7-5-13/h4-7,10-11H,2-3,8-9H2,1H3,(H,20,22)(H,21,23)
• InChIKey: QFDFAMXBKNSBEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-chlorophenyl)cyclobutyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: N-[1-(4-chlorophenyl)cyclobutyl]-2-ethyl-6-oxo-1H-pyridine-4-carboxamide
• Synonyms: N-[1-(4-chlorophenyl)cyclobutyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 2
• Log P: 2.51
• LOG S: -3.76

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.9379015
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7556617
• LogD (pH = 7.4): 2.7555525
• Log P: 2.755664
• Molar Refractivity: 92.2257 cm^3
• Polarizability: 34.769085 Å^3
• Polar Surface Area: 58.2 Å^2