N-butyl-1,5,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 444939
• Molecular Formular: C19H26N2O2S
• Molecular Mass: 346.48694
• Monoisotopic Mass: 346.17149908
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N(Cc1c(ccs1)C)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cc(C)c(n(c1=O)C)C)Cc1sccc1C
• InChI: InChI=1S/C19H26N2O2S/c1-6-7-9-21(12-17-13(2)8-10-24-17)19(23)16-11-14(3)15(4)20(5)18(16)22/h8,10-11H,6-7,9,12H2,1-5H3
• InChIKey: MXRFEPFMFHMHMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-1,5,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-butyl-1,5,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-oxopyridine-3-carboxamide
• Synonyms: N-butyl-1,5,6-trimethyl-N-[(3-methyl-2-thienyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3882987
• LogD (pH = 7.4): 3.3882995
• Log P: 3.3882995
• Molar Refractivity: 101.1503 cm^3
• Polarizability: 37.7237 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.54
• LOG S: -4.75
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 6