N-(cyclohex-1-en-1-ylmethyl)-2-(1H-imidazol-2-yl)benzamide

• ChemBase ID: 500034
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: c1(c2c(C(=O)NCC3=CCCCC3)cccc2)ncc[nH]1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)NCC1=CCCCC1
• InChI: InChI=1S/C17H19N3O/c21-17(20-12-13-6-2-1-3-7-13)15-9-5-4-8-14(15)16-18-10-11-19-16/h4-6,8-11H,1-3,7,12H2,(H,18,19)(H,20,21)
• InChIKey: VCPFMEFRZWVFCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohex-1-en-1-ylmethyl)-2-(1H-imidazol-2-yl)benzamide
• IUPAC Traditional name: N-(cyclohex-1-en-1-ylmethyl)-2-(1H-imidazol-2-yl)benzamide
• Synonyms: N-(cyclohex-1-en-1-ylmethyl)-2-(1H-imidazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.355469
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1743615
• LogD (pH = 7.4): 2.7215385
• Log P: 2.74052
• Molar Refractivity: 94.6075 cm^3
• Polarizability: 32.17325 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.44
• LOG S: -3.34
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4