5-chloro-4,6-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 482774
• Molecular Formular: C17H20ClN3O4
• Molecular Mass: 365.8114
• Monoisotopic Mass: 365.11423382
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C17H20ClN3O4/c1-8-4-12(25-21-8)5-11-6-24-7-13(11)20-17(23)14-9(2)15(18)10(3)19-16(14)22/h4,11,13H,5-7H2,1-3H3,(H,19,22)(H,20,23)/t11-,13+/m1/s1
• InChIKey: LPAWMKFBZJGBTA-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4,6-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-4,6-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-4,6-dimethyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.671628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19376907
• LogD (pH = 7.4): 0.1917481
• Log P: 0.19380064
• Molar Refractivity: 94.4433 cm^3
• Polarizability: 35.145687 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.18
• LOG S: -3.02
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 4