8-chloro-2-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 665227
• Molecular Formular: C17H17ClN4O2
• Molecular Mass: 344.79548
• Monoisotopic Mass: 344.10400348
• SMILES: c1(nonc1C)C1N(Cc2nc3c(c(c2)O)cccc3Cl)CCC1
• Canonical SMILES: Cc1nonc1C1CCCN1Cc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C17H17ClN4O2/c1-10-16(21-24-20-10)14-6-3-7-22(14)9-11-8-15(23)12-4-2-5-13(18)17(12)19-11/h2,4-5,8,14H,3,6-7,9H2,1H3,(H,19,23)
• InChIKey: HAVLFPMAQDIJOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 8-chloro-2-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• Synonyms: 8-chloro-2-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.900572
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4096863
• LogD (pH = 7.4): 2.5936606
• Log P: 2.5981627
• Molar Refractivity: 91.1243 cm^3
• Polarizability: 35.911808 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.19
• LOG S: -2.58
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 3