N-ethyl-6-[(1,4-oxazepan-6-ylmethyl)amino]pyridine-3-carboxamide

• ChemBase ID: 322380
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: c1(C(=O)NCC)cnc(NCC2CNCCOC2)cc1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)NCC1CNCCOC1
• InChI: InChI=1S/C14H22N4O2/c1-2-16-14(19)12-3-4-13(18-9-12)17-8-11-7-15-5-6-20-10-11/h3-4,9,11,15H,2,5-8,10H2,1H3,(H,16,19)(H,17,18)
• InChIKey: OUUXTCGEKRVRFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-6-[(1,4-oxazepan-6-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-6-[(1,4-oxazepan-6-ylmethyl)amino]pyridine-3-carboxamide
• Synonyms: N-ethyl-6-[(1,4-oxazepan-6-ylmethyl)amino]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.645882
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.5825748
• LogD (pH = 7.4): -2.3792527
• Log P: -0.27518466
• Molar Refractivity: 79.4884 cm^3
• Polarizability: 29.638538 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.43
• LOG S: -1.6
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 5