N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase ID: 782933
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: c1(N2CCCCCCC2)c(CNC(=O)CCN2OCCC2)cccn1
• Canonical SMILES: O=C(NCc1cccnc1N1CCCCCCC1)CCN1CCCO1
• InChI: InChI=1S/C19H30N4O2/c24-18(9-14-23-13-7-15-25-23)21-16-17-8-6-10-20-19(17)22-11-4-2-1-3-5-12-22/h6,8,10H,1-5,7,9,11-16H2,(H,21,24)
• InChIKey: ANPKPKYTOHIRTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC Traditional name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide
• Synonyms: N-{[2-(1-azocanyl)-3-pyridinyl]methyl}-3-(2-isoxazolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.596418
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0740128
• LogD (pH = 7.4): 1.7477894
• Log P: 1.7722043
• Molar Refractivity: 99.8814 cm^3
• Polarizability: 38.317825 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -2.69
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6