N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 580180
• Molecular Formular: C19H17FN2O4
• Molecular Mass: 356.3476832
• Monoisotopic Mass: 356.11723525
• SMILES: N1(C(=O)CC(NC(=O)c2cc3c(OCO3)cc2)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17FN2O4/c20-14-3-1-2-12(6-14)9-22-10-15(8-18(22)23)21-19(24)13-4-5-16-17(7-13)26-11-25-16/h1-7,15H,8-11H2,(H,21,24)
• InChIKey: NOBZRZXBULEOHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.19
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.72

JChem

• Molar Refractivity: 90.7298 cm^3
• Polarizability: 34.648026 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.693626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7816182
• LogD (pH = 7.4): 1.7816184
• Log P: 1.7816184