N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3,5-dimethoxybenzamide

• ChemBase ID: 364884
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: N1(C(=O)CC(NC(=O)c2cc(cc(c2)OC)OC)C1)C1CCCCCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C20H28N2O4/c1-25-17-9-14(10-18(12-17)26-2)20(24)21-15-11-19(23)22(13-15)16-7-5-3-4-6-8-16/h9-10,12,15-16H,3-8,11,13H2,1-2H3,(H,21,24)
• InChIKey: ZYHUXTZNRIRKBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3,5-dimethoxybenzamide
• IUPAC Traditional name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3,5-dimethoxybenzamide
• Synonyms: N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-3,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2197063
• LogD (pH = 7.4): 2.2197065
• Log P: 2.2197065
• Molar Refractivity: 98.6755 cm^3
• Polarizability: 38.224373 Å^3
• Polar Surface Area: 67.87 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: 3.84
• LOG S: -3.98
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3