N'-cycloheptyl-N-[(2-ethoxyphenyl)methyl]-N-methylbutanediamide

• ChemBase ID: 358545
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: C(=O)(N(Cc1c(OCC)cccc1)C)CCC(=O)NC1CCCCCC1
• Canonical SMILES: CCOc1ccccc1CN(C(=O)CCC(=O)NC1CCCCCC1)C
• InChI: InChI=1S/C21H32N2O3/c1-3-26-19-13-9-8-10-17(19)16-23(2)21(25)15-14-20(24)22-18-11-6-4-5-7-12-18/h8-10,13,18H,3-7,11-12,14-16H2,1-2H3,(H,22,24)
• InChIKey: FBXBSBFFLKDZDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cycloheptyl-N-[(2-ethoxyphenyl)methyl]-N-methylbutanediamide
• IUPAC Traditional name: N'-cycloheptyl-N-[(2-ethoxyphenyl)methyl]-N-methylsuccinamide
• Synonyms: N'-cycloheptyl-N-(2-ethoxybenzyl)-N-methylsuccinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.547764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.826109
• LogD (pH = 7.4): 2.826109
• Log P: 2.826109
• Molar Refractivity: 103.3111 cm^3
• Polarizability: 40.311485 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.71
• LOG S: -5.0
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8