N-benzyl-4-cyano-N-(prop-2-en-1-yl)benzamide

• ChemBase ID: 778490
• Molecular Formular: C18H16N2O
• Molecular Mass: 276.33244
• Monoisotopic Mass: 276.12626314
• SMILES: C(=O)(N(Cc1ccccc1)CC=C)c1ccc(C#N)cc1
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)C#N)Cc1ccccc1
• InChI: InChI=1S/C18H16N2O/c1-2-12-20(14-16-6-4-3-5-7-16)18(21)17-10-8-15(13-19)9-11-17/h2-11H,1,12,14H2
• InChIKey: XRAZSXOYIKYTFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-cyano-N-(prop-2-en-1-yl)benzamide
• IUPAC Traditional name: N-benzyl-4-cyano-N-(prop-2-en-1-yl)benzamide
• Synonyms: N-allyl-N-benzyl-4-cyanobenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.73
• LOG S: -3.81
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0

JChem

• Molar Refractivity: 84.4267 cm^3
• Polarizability: 31.72348 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5830574
• LogD (pH = 7.4): 3.5830574
• Log P: 3.5830574