5-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyridine-2-carbonitrile

• ChemBase ID: 776385
• Molecular Formular: C13H15N3O3
• Molecular Mass: 261.2765
• Monoisotopic Mass: 261.11134136
• SMILES: N1(C(=O)c2cnc(C#N)cc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C13H15N3O3/c14-5-12-2-1-11(6-15-12)13(18)16-3-4-19-9-10(7-16)8-17/h1-2,6,10,17H,3-4,7-9H2
• InChIKey: PGEWNGMYQMKKFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyridine-2-carbonitrile
• Synonyms: 5-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]carbonyl}pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Polarizability: 25.799204 Å^3
• Polar Surface Area: 86.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.357725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5593048
• LogD (pH = 7.4): -0.5593043
• Log P: -0.5593043
• Molar Refractivity: 68.0467 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 86.45 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: -1.8
• LOG S: -1.14