5-({[(6-chloro-4-oxo-4H-chromen-3-yl)methyl](propan-2-yl)amino}methyl)pyrrolidin-2-one

• ChemBase ID: 548979
• Molecular Formular: C18H21ClN2O3
• Molecular Mass: 348.82394
• Monoisotopic Mass: 348.12407022
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)Cl)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: CC(N(Cc1coc2c(c1=O)cc(cc2)Cl)CC1CCC(=O)N1)C
• InChI: InChI=1S/C18H21ClN2O3/c1-11(2)21(9-14-4-6-17(22)20-14)8-12-10-24-16-5-3-13(19)7-15(16)18(12)23/h3,5,7,10-11,14H,4,6,8-9H2,1-2H3,(H,20,22)
• InChIKey: YGKDCZPQBYDOGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(6-chloro-4-oxo-4H-chromen-3-yl)methyl](propan-2-yl)amino}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-({[(6-chloro-4-oxochromen-3-yl)methyl](isopropyl)amino}methyl)pyrrolidin-2-one
• Synonyms: 5-{[[(6-chloro-4-oxo-4H-chromen-3-yl)methyl](isopropyl)amino]methyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.572802
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18862997
• LogD (pH = 7.4): 1.825545
• Log P: 2.179067
• Molar Refractivity: 93.078 cm^3
• Polarizability: 36.07305 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -3.57