N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-hydroxy-2-methylbenzamide

• ChemBase ID: 836959
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: N1(C(=O)CC(NC(=O)c2c(c(O)ccc2)C)C1)CC1CCCCC1
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)NC(=O)c1cccc(c1C)O
• InChI: InChI=1S/C19H26N2O3/c1-13-16(8-5-9-17(13)22)19(24)20-15-10-18(23)21(12-15)11-14-6-3-2-4-7-14/h5,8-9,14-15,22H,2-4,6-7,10-12H2,1H3,(H,20,24)
• InChIKey: NGHHBAZYXMSQGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-hydroxy-2-methylbenzamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-hydroxy-2-methylbenzamide
• Synonyms: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-hydroxy-2-methylbenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.79
• LOG S: -3.41
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 92.901 cm^3
• Polarizability: 35.547432 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.282548
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6152778
• LogD (pH = 7.4): 2.6097288
• Log P: 2.6153493