4-(2-{[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)-1,4-oxazepane

• ChemBase ID: 353245
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1cn(cc1)Cc1cnc(OC(CN2CCCOCC2)CCC=C)cc1
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)Cn1ccnc1)CN1CCOCCC1
• InChI: InChI=1S/C20H28N4O2/c1-2-3-5-19(16-23-9-4-12-25-13-11-23)26-20-7-6-18(14-22-20)15-24-10-8-21-17-24/h2,6-8,10,14,17,19H,1,3-5,9,11-13,15-16H2
• InChIKey: HOUVQCCNNVKJAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)-1,4-oxazepane
• IUPAC Traditional name: 4-(2-{[5-(imidazol-1-ylmethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)-1,4-oxazepane
• Synonyms: 4-(2-{[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8693607
• LogD (pH = 7.4): 1.3626554
• Log P: 2.4063895
• Molar Refractivity: 103.2898 cm^3
• Polarizability: 39.783413 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.78
• LOG S: -3.17
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 9