1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-phenylazepane

• ChemBase ID: 404353
• Molecular Formular: C18H25N3
• Molecular Mass: 283.4112
• Monoisotopic Mass: 283.20484782
• SMILES: c1(n(c(nc1)C)C)CN1CCC(c2ccccc2)CCC1
• Canonical SMILES: Cn1c(cnc1C)CN1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C18H25N3/c1-15-19-13-18(20(15)2)14-21-11-6-9-17(10-12-21)16-7-4-3-5-8-16/h3-5,7-8,13,17H,6,9-12,14H2,1-2H3
• InChIKey: IRUBIADEWKNUCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-phenylazepane
• IUPAC Traditional name: 1-[(2,3-dimethylimidazol-4-yl)methyl]-4-phenylazepane
• Synonyms: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-phenylazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.69362855
• LogD (pH = 7.4): 1.1940808
• Log P: 2.7786725
• Molar Refractivity: 88.157 cm^3
• Polarizability: 33.90132 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.19
• LOG S: -2.13
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3