1-ethyl-N-[3-methoxy-4-(3-methylbutanamido)phenyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 473369
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)Nc1cc(c(NC(=O)CC(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)c1c(C)cc(n(c1=O)CC)C
• InChI: InChI=1S/C22H29N3O4/c1-7-25-15(5)11-14(4)20(22(25)28)21(27)23-16-8-9-17(18(12-16)29-6)24-19(26)10-13(2)3/h8-9,11-13H,7,10H2,1-6H3,(H,23,27)(H,24,26)
• InChIKey: GIGQXHMZNNOGMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[3-methoxy-4-(3-methylbutanamido)phenyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[3-methoxy-4-(3-methylbutanamido)phenyl]-4,6-dimethyl-2-oxopyridine-3-carboxamide
• Synonyms: 1-ethyl-N-{3-methoxy-4-[(3-methylbutanoyl)amino]phenyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.435179
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5764875
• LogD (pH = 7.4): 2.5764837
• Log P: 2.5764875
• Molar Refractivity: 117.246 cm^3
• Polarizability: 42.868984 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -3.88
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 7