1-(3-chloro-4-methoxyphenyl)-4-(2,3-dihydro-1H-isoindole-2-carbonyl)pyrrolidin-2-one

• ChemBase ID: 715695
• Molecular Formular: C20H19ClN2O3
• Molecular Mass: 370.82946
• Monoisotopic Mass: 370.10842016
• SMILES: N1(C(=O)C2CN(C(=O)C2)c2cc(c(cc2)OC)Cl)Cc2c(C1)cccc2
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H19ClN2O3/c1-26-18-7-6-16(9-17(18)21)23-12-15(8-19(23)24)20(25)22-10-13-4-2-3-5-14(13)11-22/h2-7,9,15H,8,10-12H2,1H3
• InChIKey: WSEOAPWWJUHSJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methoxyphenyl)-4-(2,3-dihydro-1H-isoindole-2-carbonyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-chloro-4-methoxyphenyl)-4-(1,3-dihydroisoindole-2-carbonyl)pyrrolidin-2-one
• Synonyms: 1-(3-chloro-4-methoxyphenyl)-4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Polarizability: 38.17689 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 18.265482
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2431605
• LogD (pH = 7.4): 2.2431605
• Log P: 2.2431605
• Molar Refractivity: 99.0689 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.62
• LOG S: -4.14