5-{4-[1-(furan-3-ylmethyl)pyrrolidin-3-yl]pyridin-2-yl}-8-methylquinoline

• ChemBase ID: 388469
• Molecular Formular: C24H23N3O
• Molecular Mass: 369.45892
• Monoisotopic Mass: 369.18411237
• SMILES: c1(c2c(nccc2)c(cc1)C)c1cc(C2CN(Cc3cocc3)CC2)ccn1
• Canonical SMILES: Cc1ccc(c2c1nccc2)c1nccc(c1)C1CCN(C1)Cc1cocc1
• InChI: InChI=1S/C24H23N3O/c1-17-4-5-21(22-3-2-9-26-24(17)22)23-13-19(6-10-25-23)20-7-11-27(15-20)14-18-8-12-28-16-18/h2-6,8-10,12-13,16,20H,7,11,14-15H2,1H3
• InChIKey: VQYANHKXJLBDTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[1-(furan-3-ylmethyl)pyrrolidin-3-yl]pyridin-2-yl}-8-methylquinoline
• IUPAC Traditional name: 5-{4-[1-(furan-3-ylmethyl)pyrrolidin-3-yl]pyridin-2-yl}-8-methylquinoline
• Synonyms: 5-{4-[1-(3-furylmethyl)pyrrolidin-3-yl]pyridin-2-yl}-8-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1771443
• LogD (pH = 7.4): 2.796825
• Log P: 4.4459414
• Molar Refractivity: 110.7915 cm^3
• Polarizability: 45.266975 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: 4.33
• LOG S: -4.58
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4