6-{6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}pyridine-2-carbonitrile

• ChemBase ID: 749321
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: N1(c2nc(C#N)ccc2)CC(CN(C)C)COCC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCOCC(C1)CN(C)C
• InChI: InChI=1S/C14H20N4O/c1-17(2)9-12-10-18(6-7-19-11-12)14-5-3-4-13(8-15)16-14/h3-5,12H,6-7,9-11H2,1-2H3
• InChIKey: RGPIRARUBIFYDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}pyridine-2-carbonitrile
• IUPAC Traditional name: 6-{6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}pyridine-2-carbonitrile
• Synonyms: 6-{6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7774189
• LogD (pH = 7.4): -0.35980272
• Log P: 1.5539513
• Molar Refractivity: 75.6438 cm^3
• Polarizability: 28.628305 Å^3
• Polar Surface Area: 52.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.32
• LOG S: -0.63
• Polar Surface Area: 52.39 Å^2
• Rotatable Bonds: 3