N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide

• ChemBase ID: 484712
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1ccc(cc1)OC)CC1CCCCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C20H28N2O3/c1-25-18-9-7-15(8-10-18)11-19(23)21-17-12-20(24)22(14-17)13-16-5-3-2-4-6-16/h7-10,16-17H,2-6,11-14H2,1H3,(H,21,23)
• InChIKey: HREVLHABILUPSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide
• Synonyms: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-2-(4-methoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.509254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2279873
• LogD (pH = 7.4): 2.2279873
• Log P: 2.2279873
• Molar Refractivity: 96.3935 cm^3
• Polarizability: 37.744995 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.83
• LOG S: -3.27
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5