N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5,6-dimethyl-2-oxo-N-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 621185
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: c1(C(=O)N(Cc2nnc(o2)CC)C(C)C)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1cc(C)c([nH]c1=O)C)C(C)C
• InChI: InChI=1S/C16H22N4O3/c1-6-13-18-19-14(23-13)8-20(9(2)3)16(22)12-7-10(4)11(5)17-15(12)21/h7,9H,6,8H2,1-5H3,(H,17,21)
• InChIKey: JXRVVFZVFNCHHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5,6-dimethyl-2-oxo-N-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06600972
• LogD (pH = 7.4): 0.065915234
• Log P: 0.06601134
• Molar Refractivity: 88.9365 cm^3
• Polarizability: 32.396507 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.61
• LOG S: -2.04
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 5