8-chloro-2-({2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}methyl)quinoline

• ChemBase ID: 794806
• Molecular Formular: C20H22ClN3O
• Molecular Mass: 355.86118
• Monoisotopic Mass: 355.14514002
• SMILES: c1(noc(c1)C(C)C)C1N(Cc2nc3c(Cl)cccc3cc2)CCC1
• Canonical SMILES: CC(c1onc(c1)C1CCCN1Cc1ccc2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C20H22ClN3O/c1-13(2)19-11-17(23-25-19)18-7-4-10-24(18)12-15-9-8-14-5-3-6-16(21)20(14)22-15/h3,5-6,8-9,11,13,18H,4,7,10,12H2,1-2H3
• InChIKey: SXONIKHXLYATQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-({2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}methyl)quinoline
• IUPAC Traditional name: 8-chloro-2-{[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}quinoline
• Synonyms: 8-chloro-2-{[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]methyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.13879
• LogD (pH = 7.4): 4.6216617
• Log P: 4.6331143
• Molar Refractivity: 99.7686 cm^3
• Polarizability: 39.855038 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -3.3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4