2-cyano-N-cycloheptyl-N-ethylbenzamide

• ChemBase ID: 381835
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: C(=O)(N(C1CCCCCC1)CC)c1c(C#N)cccc1
• Canonical SMILES: CCN(C(=O)c1ccccc1C#N)C1CCCCCC1
• InChI: InChI=1S/C17H22N2O/c1-2-19(15-10-5-3-4-6-11-15)17(20)16-12-8-7-9-14(16)13-18/h7-9,12,15H,2-6,10-11H2,1H3
• InChIKey: QERXNQOGNLLBDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-cycloheptyl-N-ethylbenzamide
• IUPAC Traditional name: 2-cyano-N-cycloheptyl-N-ethylbenzamide
• Synonyms: 2-cyano-N-cycloheptyl-N-ethylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7279816
• LogD (pH = 7.4): 3.7279816
• Log P: 3.7279816
• Molar Refractivity: 81.0152 cm^3
• Polarizability: 30.838837 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.8
• LOG S: -3.83
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3