8-chloro-2-(furan-2-yl)-N-{2-[(2R)-pyrrolidin-2-yl]ethyl}quinoline-4-carboxamide

• ChemBase ID: 325677
• Molecular Formular: C20H20ClN3O2
• Molecular Mass: 369.8447
• Monoisotopic Mass: 369.12440458
• SMILES: n1c2c(c(cc1c1occc1)C(=O)NCC[C@@H]1NCCC1)cccc2Cl
• Canonical SMILES: O=C(c1cc(nc2c1cccc2Cl)c1ccco1)NCC[C@H]1CCCN1
• InChI: InChI=1S/C20H20ClN3O2/c21-16-6-1-5-14-15(20(25)23-10-8-13-4-2-9-22-13)12-17(24-19(14)16)18-7-3-11-26-18/h1,3,5-7,11-13,22H,2,4,8-10H2,(H,23,25)/t13-/m1/s1
• InChIKey: YADDUUAADFSXRS-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(furan-2-yl)-N-{2-[(2R)-pyrrolidin-2-yl]ethyl}quinoline-4-carboxamide
• IUPAC Traditional name: 8-chloro-2-(furan-2-yl)-N-{2-[(2R)-pyrrolidin-2-yl]ethyl}quinoline-4-carboxamide
• Synonyms: 8-chloro-2-(2-furyl)-N-{2-[(2R)-2-pyrrolidinyl]ethyl}-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059551
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.17698358
• LogD (pH = 7.4): -0.083417684
• Log P: 3.0637047
• Molar Refractivity: 100.7153 cm^3
• Polarizability: 41.347664 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.73
• LOG S: -4.23
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 5