4-cyclobutaneamido-N-[2-(1H-imidazol-4-yl)ethyl]benzamide

• ChemBase ID: 782944
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: C(=O)(Nc1ccc(C(=O)NCCc2nc[nH]c2)cc1)C1CCC1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)C1CCC1)NCCc1nc[nH]c1
• InChI: InChI=1S/C17H20N4O2/c22-16(19-9-8-15-10-18-11-20-15)13-4-6-14(7-5-13)21-17(23)12-2-1-3-12/h4-7,10-12H,1-3,8-9H2,(H,18,20)(H,19,22)(H,21,23)
• InChIKey: BJSWLDVQLDLQLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclobutaneamido-N-[2-(1H-imidazol-4-yl)ethyl]benzamide
• IUPAC Traditional name: 4-cyclobutaneamido-N-[2-(1H-imidazol-4-yl)ethyl]benzamide
• Synonyms: 4-[(cyclobutylcarbonyl)amino]-N-[2-(1H-imidazol-4-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.940874
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6450265
• LogD (pH = 7.4): 1.3820983
• Log P: 1.4341252
• Molar Refractivity: 88.6409 cm^3
• Polarizability: 32.937458 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.78
• LOG S: -2.15
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6