2-{1-[8-chloro-2-(furan-2-yl)quinoline-4-carbonyl]pyrrolidin-2-yl}ethan-1-ol

• ChemBase ID: 769051
• Molecular Formular: C20H19ClN2O3
• Molecular Mass: 370.82946
• Monoisotopic Mass: 370.10842016
• SMILES: C(=O)(c1c2c(nc(c1)c1occc1)c(Cl)ccc2)N1C(CCO)CCC1
• Canonical SMILES: OCCC1CCCN1C(=O)c1cc(nc2c1cccc2Cl)c1ccco1
• InChI: InChI=1S/C20H19ClN2O3/c21-16-6-1-5-14-15(20(25)23-9-2-4-13(23)8-10-24)12-17(22-19(14)16)18-7-3-11-26-18/h1,3,5-7,11-13,24H,2,4,8-10H2
• InChIKey: PKWRJJVIIUVTNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[8-chloro-2-(furan-2-yl)quinoline-4-carbonyl]pyrrolidin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[8-chloro-2-(furan-2-yl)quinoline-4-carbonyl]pyrrolidin-2-yl}ethanol
• Synonyms: 2-(1-{[8-chloro-2-(2-furyl)-4-quinolinyl]carbonyl}-2-pyrrolidinyl)ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.66
• LOG S: -3.32
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 2.961682
• LogD (pH = 7.4): 2.961682
• Log P: 2.961682
• Molar Refractivity: 99.1799 cm^3
• Polarizability: 40.431206 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.923278
• H Acceptors: 3
• H Donor: 1