N-benzyl-2-ethyl-N,6-dimethyl-4-oxo-1-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 733014
• Molecular Formular: C22H24N2O2S
• Molecular Mass: 380.50316
• Monoisotopic Mass: 380.15584902
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CCc1c(c(=O)cc(n1Cc1cccs1)C)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H24N2O2S/c1-4-19-21(22(26)23(3)14-17-9-6-5-7-10-17)20(25)13-16(2)24(19)15-18-11-8-12-27-18/h5-13H,4,14-15H2,1-3H3
• InChIKey: BXQKFXIIQFHLME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-ethyl-N,6-dimethyl-4-oxo-1-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-benzyl-2-ethyl-N,6-dimethyl-4-oxo-1-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: N-benzyl-2-ethyl-N,6-dimethyl-4-oxo-1-(2-thienylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.172947
• LogD (pH = 7.4): 4.1729474
• Log P: 4.1729474
• Molar Refractivity: 112.8783 cm^3
• Polarizability: 41.871918 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: 2.3
• LOG S: -4.45
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 5