N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-acetamidobenzamide

• ChemBase ID: 776601
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(C(=O)CC(NC(=O)c2cc(NC(=O)C)ccc2)C1)CC1CCCCC1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C20H27N3O3/c1-14(24)21-17-9-5-8-16(10-17)20(26)22-18-11-19(25)23(13-18)12-15-6-3-2-4-7-15/h5,8-10,15,18H,2-4,6-7,11-13H2,1H3,(H,21,24)(H,22,26)
• InChIKey: VPVCJSYXMLCSRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.921812
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6432033
• LogD (pH = 7.4): 1.6432034
• Log P: 1.6432035
• Molar Refractivity: 100.7419 cm^3
• Polarizability: 38.06246 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.07
• LOG S: -4.08
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5