6-(1,4-oxazepan-4-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 491723
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(ncc(C(=O)NCCCc2ncccc2)cc1)N1CCCOCC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCOCCC1)NCCCc1ccccn1
• InChI: InChI=1S/C19H24N4O2/c24-19(21-10-3-6-17-5-1-2-9-20-17)16-7-8-18(22-15-16)23-11-4-13-25-14-12-23/h1-2,5,7-9,15H,3-4,6,10-14H2,(H,21,24)
• InChIKey: BUWCKRWSEZUTCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1,4-oxazepan-4-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(1,4-oxazepan-4-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(1,4-oxazepan-4-yl)-N-[3-(2-pyridinyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.611516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3550338
• LogD (pH = 7.4): 1.4859697
• Log P: 1.4877969
• Molar Refractivity: 97.9461 cm^3
• Polarizability: 36.795563 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -4.88
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6