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

• ChemBase ID: 397098
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: n1c(OC(CN2CCCOCC2)CCC=C)ccc(CN2CCCC2)c1
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)CN1CCCC1)CN1CCOCCC1
• InChI: InChI=1S/C21H33N3O2/c1-2-3-7-20(18-24-12-6-14-25-15-13-24)26-21-9-8-19(16-22-21)17-23-10-4-5-11-23/h2,8-9,16,20H,1,3-7,10-15,17-18H2
• InChIKey: BOIQHYAOABMYDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)-1,4-oxazepane
• IUPAC Traditional name: 4-(2-{[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)-1,4-oxazepane
• Synonyms: 4-(2-{[5-(pyrrolidin-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): -2.605091
• LogD (pH = 7.4): 0.9287184
• Log P: 2.9239044
• Molar Refractivity: 106.9094 cm^3
• Polarizability: 41.624233 Å^3
• Polar Surface Area: 37.83 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: 3.51
• LOG S: -3.81
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 9