4-[(2H-1,3-benzodioxol-4-ylmethyl)amino]-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 863996
• Molecular Formular: C19H19ClN2O3
• Molecular Mass: 358.81876
• Monoisotopic Mass: 358.10842016
• SMILES: N1(C(=O)CC(C1)NCc1c2OCOc2ccc1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1Cl)NCc1cccc2c1OCO2
• InChI: InChI=1S/C19H19ClN2O3/c20-16-6-2-1-4-14(16)10-22-11-15(8-18(22)23)21-9-13-5-3-7-17-19(13)25-12-24-17/h1-7,15,21H,8-12H2
• InChIKey: WBNGWTLFNATIIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2H-1,3-benzodioxol-4-ylmethyl)amino]-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 4-[(2H-1,3-benzodioxol-4-ylmethyl)amino]-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one
• Synonyms: 4-[(1,3-benzodioxol-4-ylmethyl)amino]-1-(2-chlorobenzyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3917128
• LogD (pH = 7.4): 2.1154473
• Log P: 2.7269936
• Molar Refractivity: 94.5911 cm^3
• Polarizability: 37.314877 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.66
• LOG S: -2.65
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5