N-cyclopentyl-N'-[(3-ethoxy-4-methoxyphenyl)methyl]-N'-methylbutanediamide

• ChemBase ID: 569474
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: C(=O)(N(Cc1cc(c(cc1)OC)OCC)C)CCC(=O)NC1CCCC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN(C(=O)CCC(=O)NC1CCCC1)C
• InChI: InChI=1S/C20H30N2O4/c1-4-26-18-13-15(9-10-17(18)25-3)14-22(2)20(24)12-11-19(23)21-16-7-5-6-8-16/h9-10,13,16H,4-8,11-12,14H2,1-3H3,(H,21,23)
• InChIKey: NDMSSDYPXFUIHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N'-[(3-ethoxy-4-methoxyphenyl)methyl]-N'-methylbutanediamide
• IUPAC Traditional name: N-cyclopentyl-N'-[(3-ethoxy-4-methoxyphenyl)methyl]-N'-methylsuccinamide
• Synonyms: N'-cyclopentyl-N-(3-ethoxy-4-methoxybenzyl)-N-methylsuccinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.363954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7793003
• LogD (pH = 7.4): 1.7793005
• Log P: 1.7793005
• Molar Refractivity: 100.5723 cm^3
• Polarizability: 39.15812 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.84
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9