4-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 509645
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(C(=O)N2C(c3noc(c3)C(C)C)CCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)N1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C20H21N3O3/c1-12(2)18-11-16(22-26-18)17-8-5-9-23(17)20(25)14-10-19(24)21-15-7-4-3-6-13(14)15/h3-4,6-7,10-12,17H,5,8-9H2,1-2H3,(H,21,24)
• InChIKey: LSVQIGNNFZYAJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-1H-quinolin-2-one
• Synonyms: 4-{[2-(5-isopropyl-3-isoxazolyl)-1-pyrrolidinyl]carbonyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6039386
• LogD (pH = 7.4): 2.6039393
• Log P: 2.6039398
• Molar Refractivity: 99.858 cm^3
• Polarizability: 36.866257 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -3.12
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 3