6-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}pyridine-2-carbonitrile

• ChemBase ID: 690527
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: n1c(OC(CN2CCCOCC2)CCC=C)cccc1C#N
• Canonical SMILES: C=CCCC(Oc1cccc(n1)C#N)CN1CCOCCC1
• InChI: InChI=1S/C17H23N3O2/c1-2-3-7-16(14-20-9-5-11-21-12-10-20)22-17-8-4-6-15(13-18)19-17/h2,4,6,8,16H,1,3,5,7,9-12,14H2
• InChIKey: RLALCOLNXWHYEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}pyridine-2-carbonitrile
• IUPAC Traditional name: 6-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}pyridine-2-carbonitrile
• Synonyms: 6-{[1-(1,4-oxazepan-4-ylmethyl)pent-4-en-1-yl]oxy}pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.14346597
• LogD (pH = 7.4): 1.9170897
• Log P: 2.8186567
• Molar Refractivity: 86.1753 cm^3
• Polarizability: 33.452293 Å^3
• Polar Surface Area: 58.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.21
• LOG S: -3.4
• Polar Surface Area: 58.38 Å^2
• Rotatable Bonds: 7