5-{[(7-chloroquinolin-4-yl)amino]methyl}pyrrolidin-2-one

• ChemBase ID: 399851
• Molecular Formular: C14H14ClN3O
• Molecular Mass: 275.73346
• Monoisotopic Mass: 275.08253976
• SMILES: c12c(cc(cc1)Cl)nccc2NCC1NC(=O)CC1
• Canonical SMILES: O=C1CCC(N1)CNc1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C14H14ClN3O/c15-9-1-3-11-12(5-6-16-13(11)7-9)17-8-10-2-4-14(19)18-10/h1,3,5-7,10H,2,4,8H2,(H,16,17)(H,18,19)
• InChIKey: VFZOCWYZJVRKQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(7-chloroquinolin-4-yl)amino]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-{[(7-chloroquinolin-4-yl)amino]methyl}pyrrolidin-2-one
• Synonyms: 5-{[(7-chloro-4-quinolinyl)amino]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.503426
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2985257
• LogD (pH = 7.4): 1.2795808
• Log P: 1.5163561
• Molar Refractivity: 74.937 cm^3
• Polarizability: 29.624832 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.46
• LOG S: -3.31
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3