3-(1H-imidazol-2-yl)-N-(2-oxoazepan-3-yl)benzamide

• ChemBase ID: 541023
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: C(=O)(NC1C(=O)NCCCC1)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C16H18N4O2/c21-15(20-13-6-1-2-7-19-16(13)22)12-5-3-4-11(10-12)14-17-8-9-18-14/h3-5,8-10,13H,1-2,6-7H2,(H,17,18)(H,19,22)(H,20,21)
• InChIKey: LTUVPFNMVXBVDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-N-(2-oxoazepan-3-yl)benzamide
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-N-(2-oxoazepan-3-yl)benzamide
• Synonyms: 3-(1H-imidazol-2-yl)-N-(2-oxoazepan-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.600197
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.24652873
• LogD (pH = 7.4): 0.88239074
• Log P: 0.9109016
• Molar Refractivity: 92.7803 cm^3
• Polarizability: 31.771988 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.18
• LOG S: -2.53
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3