N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-3-(1H-imidazol-2-yl)benzamide

• ChemBase ID: 629515
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(ncc[nH]1)c1cc(C(=O)NC(CN2CCCCCC2)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)NC(CN1CCCCCC1)(C)C
• InChI: InChI=1S/C20H28N4O/c1-20(2,15-24-12-5-3-4-6-13-24)23-19(25)17-9-7-8-16(14-17)18-21-10-11-22-18/h7-11,14H,3-6,12-13,15H2,1-2H3,(H,21,22)(H,23,25)
• InChIKey: SDOVLVZEPAGORY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-3-(1H-imidazol-2-yl)benzamide
• IUPAC Traditional name: N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-3-(1H-imidazol-2-yl)benzamide
• Synonyms: N-(2-azepan-1-yl-1,1-dimethylethyl)-3-(1H-imidazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.622937
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9890578
• LogD (pH = 7.4): 1.0757381
• Log P: 2.9645934
• Molar Refractivity: 111.9086 cm^3
• Polarizability: 39.4641 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.93
• LOG S: -4.18
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5