[2-(azepan-1-yl)ethyl](ethyl){[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}amine

• ChemBase ID: 565043
• Molecular Formular: C17H32N4O
• Molecular Mass: 308.46218
• Monoisotopic Mass: 308.25761166
• SMILES: c1(n(ccn1)CCOC)CN(CCN1CCCCCC1)CC
• Canonical SMILES: COCCn1ccnc1CN(CCN1CCCCCC1)CC
• InChI: InChI=1S/C17H32N4O/c1-3-19(12-13-20-9-6-4-5-7-10-20)16-17-18-8-11-21(17)14-15-22-2/h8,11H,3-7,9-10,12-16H2,1-2H3
• InChIKey: BOMDFBMYNVKXAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(azepan-1-yl)ethyl](ethyl){[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}amine
• IUPAC Traditional name: [2-(azepan-1-yl)ethyl](ethyl){[1-(2-methoxyethyl)imidazol-2-yl]methyl}amine
• Synonyms: (2-azepan-1-ylethyl)ethyl{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1069953
• LogD (pH = 7.4): -0.5286406
• Log P: 1.7164268
• Molar Refractivity: 92.3334 cm^3
• Polarizability: 35.860237 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.35
• LOG S: -2.44
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 9