5-chloro-4,6-dimethyl-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 567328
• Molecular Formular: C17H21ClN4O3
• Molecular Mass: 364.82664
• Monoisotopic Mass: 364.13021823
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCC2)c(c(c([nH]c1=O)C)Cl)C
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C17H21ClN4O3/c1-8(2)14-20-16(25-21-14)11-6-5-7-22(11)17(24)12-9(3)13(18)10(4)19-15(12)23/h8,11H,5-7H2,1-4H3,(H,19,23)
• InChIKey: DRUTVMCLJKPKRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4,6-dimethyl-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-chloro-3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• Synonyms: 5-chloro-3-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.671799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.318445
• LogD (pH = 7.4): 2.3163555
• Log P: 2.3184721
• Molar Refractivity: 96.2203 cm^3
• Polarizability: 35.40475 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.34
• LOG S: -3.46
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 3