1-(2,5-dihydro-1H-pyrrol-1-yl)-2-{4-[(8-methoxyquinolin-2-yl)methyl]morpholin-3-yl}ethan-1-one

• ChemBase ID: 752636
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C(=O)(CC1N(Cc2nc3c(OC)cccc3cc2)CCOC1)N1CC=CC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCOCC1CC(=O)N1CC=CC1
• InChI: InChI=1S/C21H25N3O3/c1-26-19-6-4-5-16-7-8-17(22-21(16)19)14-24-11-12-27-15-18(24)13-20(25)23-9-2-3-10-23/h2-8,18H,9-15H2,1H3
• InChIKey: PPBZJVMWCXGJKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dihydro-1H-pyrrol-1-yl)-2-{4-[(8-methoxyquinolin-2-yl)methyl]morpholin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-(2,5-dihydropyrrol-1-yl)-2-{4-[(8-methoxyquinolin-2-yl)methyl]morpholin-3-yl}ethanone
• Synonyms: 2-({3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-4-morpholinyl}methyl)-8-methoxyquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.909798
• LogD (pH = 7.4): 1.530493
• Log P: 1.5484607
• Molar Refractivity: 103.9569 cm^3
• Polarizability: 41.450066 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.81
• LOG S: -2.57
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5