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

• ChemBase ID: 322413
• Molecular Formular: C27H26N2O2S
• Molecular Mass: 442.57254
• Monoisotopic Mass: 442.17149908
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)NC(c1ccccc1)c1ccccc1
• Canonical SMILES: CCc1c(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)cc(n1Cc1cccs1)C
• InChI: InChI=1S/C27H26N2O2S/c1-3-23-25(24(30)17-19(2)29(23)18-22-15-10-16-32-22)27(31)28-26(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-17,26H,3,18H2,1-2H3,(H,28,31)
• InChIKey: DSWOYJYQVNEKDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.7335114
• LogD (pH = 7.4): 5.7335105
• Log P: 5.733512
• Molar Refractivity: 132.2644 cm^3
• Polarizability: 49.62866 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.09
• LOG S: -7.09
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 6