2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 335488
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c12c(c(cc(n1)CNCC(=O)N1CCCC1)O)c(ccc2C)C
• Canonical SMILES: O=C(N1CCCC1)CNCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C18H23N3O2/c1-12-5-6-13(2)18-17(12)15(22)9-14(20-18)10-19-11-16(23)21-7-3-4-8-21/h5-6,9,19H,3-4,7-8,10-11H2,1-2H3,(H,20,22)
• InChIKey: DAZMXABQWWSADK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 5,8-dimethyl-2-{[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl}quinolin-4-ol (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.359006
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.61665946
• LogD (pH = 7.4): 1.8986197
• Log P: 2.018189
• Molar Refractivity: 90.0096 cm^3
• Polarizability: 35.975777 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.93
• LOG S: -3.99
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4