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

• ChemBase ID: 727065
• Molecular Formular: C18H18ClN3O
• Molecular Mass: 327.80802
• Monoisotopic Mass: 327.11383989
• SMILES: c1(onc(c1)C)C1N(Cc2nc3c(Cl)cccc3cc2)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C18H18ClN3O/c1-12-10-17(23-21-12)16-6-3-9-22(16)11-14-8-7-13-4-2-5-15(19)18(13)20-14/h2,4-5,7-8,10,16H,3,6,9,11H2,1H3
• InChIKey: OELRLAVTYPFZHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2342644
• LogD (pH = 7.4): 3.3001897
• Log P: 3.363768
• Molar Refractivity: 90.5394 cm^3
• Polarizability: 36.166553 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.06
• LOG S: -2.34
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3