1-[3-(1H-imidazol-2-yl)benzoyl]-N,N-dimethylazepan-4-amine

• ChemBase ID: 334367
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: C(=O)(N1CCC(N(C)C)CCC1)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1cccc(c1)c1[nH]ccn1)C
• InChI: InChI=1S/C18H24N4O/c1-21(2)16-7-4-11-22(12-8-16)18(23)15-6-3-5-14(13-15)17-19-9-10-20-17/h3,5-6,9-10,13,16H,4,7-8,11-12H2,1-2H3,(H,19,20)
• InChIKey: OSRPATOOUJWDQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-2-yl)benzoyl]-N,N-dimethylazepan-4-amine
• IUPAC Traditional name: 1-[3-(1H-imidazol-2-yl)benzoyl]-N,N-dimethylazepan-4-amine
• Synonyms: 1-[3-(1H-imidazol-2-yl)benzoyl]-N,N-dimethyl-4-azepanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.31
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 0.97

JChem

• Molar Refractivity: 103.0819 cm^3
• Polarizability: 35.775154 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.62477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.379378
• LogD (pH = 7.4): -0.67166793
• Log P: 1.7217072