1-[2-(1H-imidazol-2-yl)benzoyl]-N,N-dimethylazepan-4-amine

• ChemBase ID: 851926
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1ccccc1c1[nH]ccn1)C
• InChI: InChI=1S/C18H24N4O/c1-21(2)14-6-5-12-22(13-9-14)18(23)16-8-4-3-7-15(16)17-19-10-11-20-17/h3-4,7-8,10-11,14H,5-6,9,12-13H2,1-2H3,(H,19,20)
• InChIKey: NOFUBZQSDZOSNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-imidazol-2-yl)benzoyl]-N,N-dimethylazepan-4-amine
• IUPAC Traditional name: 1-[2-(1H-imidazol-2-yl)benzoyl]-N,N-dimethylazepan-4-amine
• Synonyms: 1-[2-(1H-imidazol-2-yl)benzoyl]-N,N-dimethyl-4-azepanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.35573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2806997
• LogD (pH = 7.4): -0.6621051
• Log P: 1.7217072
• Molar Refractivity: 103.0819 cm^3
• Polarizability: 35.78025 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.15
• LOG S: -2.92
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3