N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-acetamidobenzamide

• ChemBase ID: 702552
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(C(=O)CC(NC(=O)c2cc(NC(=O)C)ccc2)C1)C1CCCCCC1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C20H27N3O3/c1-14(24)21-16-8-6-7-15(11-16)20(26)22-17-12-19(25)23(13-17)18-9-4-2-3-5-10-18/h6-8,11,17-18H,2-5,9-10,12-13H2,1H3,(H,21,24)(H,22,26)
• InChIKey: JYZXWLNEFPWFCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-acetamidobenzamide
• IUPAC Traditional name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-acetamidobenzamide
• Synonyms: 3-(acetylamino)-N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.921812
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7727592
• LogD (pH = 7.4): 1.7727593
• Log P: 1.7727594
• Molar Refractivity: 100.6121 cm^3
• Polarizability: 38.06246 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.92
• LOG S: -4.45
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4