N'-[2-(azepan-1-yl)ethyl]-N-(2-ethoxyphenyl)-N'-ethylpropanediamide

• ChemBase ID: 434728
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: C(=O)(CC(=O)Nc1c(OCC)cccc1)N(CCN1CCCCCC1)CC
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N(CCN1CCCCCC1)CC
• InChI: InChI=1S/C21H33N3O3/c1-3-24(16-15-23-13-9-5-6-10-14-23)21(26)17-20(25)22-18-11-7-8-12-19(18)27-4-2/h7-8,11-12H,3-6,9-10,13-17H2,1-2H3,(H,22,25)
• InChIKey: WTXVESVUAQHNLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[2-(azepan-1-yl)ethyl]-N-(2-ethoxyphenyl)-N'-ethylpropanediamide
• IUPAC Traditional name: N'-[2-(azepan-1-yl)ethyl]-N-(2-ethoxyphenyl)-N'-ethylpropanediamide
• Synonyms: N-(2-azepan-1-ylethyl)-N'-(2-ethoxyphenyl)-N-ethylmalonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.15987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6222246
• LogD (pH = 7.4): 0.9362625
• Log P: 2.6131182
• Molar Refractivity: 109.6032 cm^3
• Polarizability: 41.831635 Å^3
• Polar Surface Area: 61.88 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: 3.67
• LOG S: -5.07
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 9