N-[(2-methoxyphenyl)methyl]-2-(4-oxocyclohexyl)-N-propylacetamide

• ChemBase ID: 839622
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: C(=O)(N(Cc1c(OC)cccc1)CCC)CC1CCC(=O)CC1
• Canonical SMILES: CCCN(C(=O)CC1CCC(=O)CC1)Cc1ccccc1OC
• InChI: InChI=1S/C19H27NO3/c1-3-12-20(14-16-6-4-5-7-18(16)23-2)19(22)13-15-8-10-17(21)11-9-15/h4-7,15H,3,8-14H2,1-2H3
• InChIKey: XLAVWURYZUHEMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-2-(4-oxocyclohexyl)-N-propylacetamide
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-2-(4-oxocyclohexyl)-N-propylacetamide
• Synonyms: N-(2-methoxybenzyl)-2-(4-oxocyclohexyl)-N-propylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9860814
• LogD (pH = 7.4): 2.986082
• Log P: 2.986082
• Molar Refractivity: 91.0264 cm^3
• Polarizability: 35.491947 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.1
• LOG S: -3.31
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7