N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase ID: 377664
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)c1sc(cc1)C1OCCC1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)NC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C16H18N2O3S/c1-10-8-11(2)18(15(19)9-10)17-16(20)14-6-5-13(22-14)12-4-3-7-21-12/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,17,20)
• InChIKey: MKRDFOITDMAMRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(2,4-dimethyl-6-oxopyridin-1-yl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• Synonyms: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.201265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1136823
• LogD (pH = 7.4): 2.1136222
• Log P: 2.113683
• Molar Refractivity: 87.1351 cm^3
• Polarizability: 32.093853 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.41
• LOG S: -2.73
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 3