5-chloro-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-methoxybenzamide

• ChemBase ID: 865603
• Molecular Formular: C19H18ClFN2O3
• Molecular Mass: 376.8092232
• Monoisotopic Mass: 376.09899835
• SMILES: N1(C(=O)CC(NC(=O)c2c(ccc(c2)Cl)OC)C1)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1C(=O)NC1CN(C(=O)C1)Cc1cccc(c1)F)Cl
• InChI: InChI=1S/C19H18ClFN2O3/c1-26-17-6-5-13(20)8-16(17)19(25)22-15-9-18(24)23(11-15)10-12-3-2-4-14(21)7-12/h2-8,15H,9-11H2,1H3,(H,22,25)
• InChIKey: LSSVCWHPQXWKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-methoxybenzamide
• IUPAC Traditional name: 5-chloro-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-methoxybenzamide
• Synonyms: 5-chloro-N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.804825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6047583
• LogD (pH = 7.4): 2.6047583
• Log P: 2.6047583
• Molar Refractivity: 96.2309 cm^3
• Polarizability: 36.565655 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -4.16
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5